REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3b92_1_A DATA FIRST_RESID 216 DATA SEQUENCE ADPDPMKNTC KLLVVADHRF YRYMGRGEES TTTNYLIELI DRVDDIYRNT DATA SEQUENCE AWDNAGFKGY GIQIEQIRIL KSPQEVKPGE KHYNMAKSYP NEEKDAWDVK DATA SEQUENCE MLLEQFSFDI AEEASKVCLA HLFTYQDFDM GTLGLAYVGS PRANSHGGVC DATA SEQUENCE PKAYYSPVGK KNIYLNSGLT STKNYGKTIL TKEADLVTTH ELGHNFGAEH DATA SEQUENCE DPDGLAECAP NEDQGGKYVM YPIAVSGDHE NNKMFSQCSK QSIYKTIESK DATA SEQUENCE AQECFQERS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 216 A HA 0.000 nan 4.320 nan 0.000 0.244 216 A C 0.000 177.686 177.584 0.170 0.000 1.274 216 A CA 0.000 52.103 52.037 0.110 0.000 0.836 216 A CB 0.000 19.059 19.000 0.098 0.000 0.831 217 D N 1.653 122.144 120.400 0.151 0.000 2.443 217 D HA 0.327 4.967 4.640 0.000 0.000 0.234 217 D C -2.274 174.135 176.300 0.182 0.000 1.172 217 D CA -0.217 53.889 54.000 0.177 0.000 0.878 217 D CB 0.599 41.470 40.800 0.118 0.000 1.204 217 D HN 0.124 nan 8.370 nan 0.000 0.453 218 P HA -0.009 nan 4.420 nan 0.000 0.237 218 P C -1.076 176.264 177.300 0.068 0.000 1.149 218 P CA 0.091 63.276 63.100 0.142 0.000 1.254 218 P CB -0.138 31.615 31.700 0.088 0.000 1.382 219 D N 5.167 125.623 120.400 0.094 0.000 2.433 219 D HA -0.049 4.591 4.640 0.000 0.000 0.274 219 D C -1.289 175.006 176.300 -0.007 0.000 1.344 219 D CA -1.479 52.550 54.000 0.048 0.000 0.989 219 D CB 0.428 41.268 40.800 0.066 0.000 1.116 219 D HN 0.200 nan 8.370 nan 0.000 0.533 220 P HA -0.123 nan 4.420 nan 0.000 0.218 220 P C 1.404 178.666 177.300 -0.064 0.000 1.149 220 P CA 0.870 63.911 63.100 -0.097 0.000 0.817 220 P CB 0.056 31.716 31.700 -0.068 0.000 0.785 221 M N -1.107 118.480 119.600 -0.022 0.000 2.521 221 M HA -0.148 4.332 4.480 0.000 0.000 0.260 221 M C 0.263 176.573 176.300 0.016 0.000 1.068 221 M CA 1.721 57.019 55.300 -0.003 0.000 1.060 221 M CB -0.718 31.886 32.600 0.008 0.000 1.398 221 M HN -0.187 nan 8.290 nan 0.000 0.473 222 K N 0.515 120.930 120.400 0.025 0.000 2.895 222 K HA 0.194 4.514 4.320 0.000 0.000 0.191 222 K C -0.261 176.413 176.600 0.123 0.000 1.117 222 K CA -0.165 56.185 56.287 0.105 0.000 0.988 222 K CB 0.283 32.857 32.500 0.125 0.000 1.181 222 K HN 0.107 nan 8.250 nan 0.000 0.598 223 N N -0.872 117.844 118.700 0.026 0.000 2.116 223 N HA 0.023 4.763 4.740 0.000 0.000 0.230 223 N C -0.806 174.709 175.510 0.008 0.000 1.326 223 N CA -0.291 52.648 53.050 -0.185 0.000 0.867 223 N CB 1.037 39.141 38.487 -0.638 0.000 1.174 223 N HN -0.038 nan 8.380 nan 0.000 0.506 224 T N 0.722 115.243 114.554 -0.056 0.000 2.840 224 T HA 0.278 4.628 4.350 0.000 0.000 0.287 224 T C -1.005 173.335 174.700 -0.600 0.000 0.991 224 T CA -0.542 61.404 62.100 -0.256 0.000 0.964 224 T CB 1.355 70.144 68.868 -0.132 0.000 0.954 224 T HN 0.290 nan 8.240 nan 0.000 0.438 225 C N 6.138 124.896 119.300 -0.904 0.000 2.442 225 C HA 0.393 4.853 4.460 0.000 0.000 0.362 225 C C 0.365 175.189 174.990 -0.277 0.000 1.242 225 C CA -0.794 57.781 59.018 -0.738 0.000 1.741 225 C CB -1.242 26.115 27.740 -0.639 0.000 2.378 225 C HN 0.605 nan 8.230 nan 0.000 0.549 226 K N 4.898 125.192 120.400 -0.176 0.000 2.270 226 K HA 0.501 4.821 4.320 0.000 0.000 0.276 226 K C -0.552 176.025 176.600 -0.038 0.000 1.023 226 K CA -0.289 55.948 56.287 -0.083 0.000 0.955 226 K CB 0.948 33.415 32.500 -0.056 0.000 0.975 226 K HN 0.539 nan 8.250 nan 0.000 0.471 227 L N 2.645 123.865 121.223 -0.006 0.000 2.329 227 L HA 0.392 4.732 4.340 0.000 0.000 0.279 227 L C -0.567 176.340 176.870 0.061 0.000 1.014 227 L CA -0.836 54.028 54.840 0.041 0.000 0.814 227 L CB 1.121 43.214 42.059 0.056 0.000 1.257 227 L HN 0.396 nan 8.230 nan 0.000 0.424 228 L N 4.151 125.428 121.223 0.089 0.000 2.265 228 L HA 0.602 4.942 4.340 0.000 0.000 0.288 228 L C -0.711 176.269 176.870 0.183 0.000 1.058 228 L CA 0.042 54.950 54.840 0.113 0.000 0.809 228 L CB 1.252 43.369 42.059 0.098 0.000 1.179 228 L HN 0.322 nan 8.230 nan 0.000 0.429 229 V N 6.128 126.151 119.914 0.183 0.000 2.435 229 V HA 0.531 4.651 4.120 0.000 0.000 0.290 229 V C -0.477 175.756 176.094 0.232 0.000 1.030 229 V CA -0.552 61.903 62.300 0.258 0.000 0.881 229 V CB 1.913 33.866 31.823 0.218 0.000 0.983 229 V HN 0.562 nan 8.190 nan 0.000 0.445 230 V N 4.417 124.490 119.914 0.264 0.000 2.407 230 V HA 0.697 4.817 4.120 0.000 0.000 0.291 230 V C 0.235 176.427 176.094 0.165 0.000 1.018 230 V CA -0.658 61.774 62.300 0.220 0.000 0.842 230 V CB 1.684 33.679 31.823 0.287 0.000 0.996 230 V HN 0.936 nan 8.190 nan 0.000 0.426 231 A N 3.915 126.813 122.820 0.131 0.000 2.252 231 A HA 0.695 5.015 4.320 0.000 0.000 0.309 231 A C 0.001 177.709 177.584 0.207 0.000 1.285 231 A CA -0.593 51.495 52.037 0.085 0.000 0.900 231 A CB 0.319 19.370 19.000 0.085 0.000 1.157 231 A HN 0.921 nan 8.150 nan 0.000 0.536 232 D N 1.372 121.908 120.400 0.227 0.000 2.433 232 D HA 0.014 4.654 4.640 0.000 0.000 0.255 232 D C 1.305 177.751 176.300 0.243 0.000 1.226 232 D CA 0.123 54.262 54.000 0.232 0.000 1.015 232 D CB 0.101 41.014 40.800 0.187 0.000 1.091 232 D HN 0.666 nan 8.370 nan 0.000 0.527 233 H N -0.204 118.985 119.070 0.199 0.000 2.423 233 H HA 0.004 4.560 4.556 0.000 0.000 0.297 233 H C 1.468 176.965 175.328 0.281 0.000 1.075 233 H CA 0.914 57.085 56.048 0.205 0.000 1.342 233 H CB -0.154 29.680 29.762 0.119 0.000 1.395 233 H HN 0.355 nan 8.280 nan 0.000 0.530 234 R N 0.005 120.335 120.500 -0.284 0.000 2.080 234 R HA -0.114 4.226 4.340 0.000 0.000 0.236 234 R C 2.379 178.839 176.300 0.266 0.000 1.137 234 R CA 1.775 57.910 56.100 0.058 0.000 0.943 234 R CB -0.606 29.729 30.300 0.058 0.000 0.846 234 R HN 0.270 nan 8.270 nan 0.000 0.431 235 F N 0.555 120.586 119.950 0.135 0.000 2.134 235 F HA -0.256 4.271 4.527 0.000 0.000 0.299 235 F C 2.301 178.124 175.800 0.039 0.000 1.097 235 F CA 1.328 59.390 58.000 0.103 0.000 1.264 235 F CB -0.343 38.743 39.000 0.143 0.000 1.001 235 F HN -0.006 nan 8.300 nan 0.000 0.479 236 Y N 0.964 121.395 120.300 0.219 0.000 2.151 236 Y HA -0.265 4.285 4.550 0.000 0.000 0.284 236 Y C 2.661 178.499 175.900 -0.102 0.000 1.166 236 Y CA 2.020 60.173 58.100 0.088 0.000 1.163 236 Y CB -0.453 38.082 38.460 0.124 0.000 0.974 236 Y HN -0.095 nan 8.280 nan 0.000 0.511 237 R N -0.840 119.573 120.500 -0.146 0.000 2.075 237 R HA -0.113 4.227 4.340 0.000 0.000 0.226 237 R C 1.508 177.427 176.300 -0.634 0.000 1.114 237 R CA 1.810 57.636 56.100 -0.456 0.000 0.972 237 R CB -0.642 29.348 30.300 -0.515 0.000 0.869 237 R HN 0.484 nan 8.270 nan 0.000 0.437 238 Y N -1.822 118.231 120.300 -0.411 0.000 2.462 238 Y HA 0.175 4.725 4.550 0.000 0.000 0.253 238 Y C 1.948 177.351 175.900 -0.828 0.000 1.095 238 Y CA 0.269 57.990 58.100 -0.633 0.000 1.283 238 Y CB 0.348 38.253 38.460 -0.925 0.000 1.138 238 Y HN -0.136 nan 8.280 nan 0.000 0.522 239 M N -1.762 117.366 119.600 -0.786 0.000 2.800 239 M HA 0.301 4.781 4.480 0.000 0.000 0.257 239 M C 2.037 177.933 176.300 -0.674 0.000 1.309 239 M CA 1.012 55.741 55.300 -0.952 0.000 1.202 239 M CB -0.990 30.523 32.600 -1.812 0.000 1.273 239 M HN 0.205 nan 8.290 nan 0.000 0.528 240 G N 0.258 108.721 108.800 -0.562 0.000 2.985 240 G HA2 0.014 3.974 3.960 0.000 0.000 0.209 240 G HA3 0.014 3.974 3.960 0.000 0.000 0.209 240 G C 0.561 175.233 174.900 -0.380 0.000 1.165 240 G CA -0.198 44.697 45.100 -0.343 0.000 0.776 240 G HN 0.531 nan 8.290 nan 0.000 0.541 241 R N -1.407 118.839 120.500 -0.424 0.000 3.525 241 R HA -0.179 4.161 4.340 0.000 0.000 0.276 241 R C 1.377 177.414 176.300 -0.438 0.000 1.116 241 R CA 0.575 56.456 56.100 -0.365 0.000 0.745 241 R CB -2.173 27.982 30.300 -0.242 0.000 1.185 241 R HN 1.046 nan 8.270 nan 0.000 0.454 242 G N -0.438 107.912 108.800 -0.750 0.000 2.198 242 G HA2 -0.343 3.617 3.960 0.000 0.000 0.260 242 G HA3 -0.343 3.617 3.960 0.000 0.000 0.260 242 G C -0.279 174.224 174.900 -0.662 0.000 1.025 242 G CA 0.697 45.220 45.100 -0.962 0.000 0.769 242 G HN 0.553 nan 8.290 nan 0.000 0.507 243 E N -1.110 118.752 120.200 -0.563 0.000 2.256 243 E HA 0.391 4.741 4.350 0.000 0.000 0.268 243 E C 0.725 177.370 176.600 0.076 0.000 0.877 243 E CA -0.633 55.694 56.400 -0.122 0.000 0.757 243 E CB 1.882 31.528 29.700 -0.090 0.000 1.183 243 E HN 0.218 nan 8.360 nan 0.000 0.418 244 E N 1.762 122.106 120.200 0.241 0.000 2.077 244 E HA -0.205 4.145 4.350 0.000 0.000 0.193 244 E C 1.725 178.412 176.600 0.145 0.000 0.989 244 E CA 1.474 58.022 56.400 0.248 0.000 0.800 244 E CB 0.212 30.016 29.700 0.173 0.000 0.746 244 E HN 0.419 nan 8.360 nan 0.000 0.452 245 S N -0.852 114.903 115.700 0.091 0.000 2.345 245 S HA -0.123 4.347 4.470 0.000 0.000 0.220 245 S C 2.002 176.640 174.600 0.064 0.000 1.031 245 S CA 1.774 60.013 58.200 0.065 0.000 0.996 245 S CB -0.422 62.803 63.200 0.042 0.000 0.882 245 S HN 0.346 nan 8.310 nan 0.000 0.445 246 T N 1.280 115.858 114.554 0.039 0.000 2.833 246 T HA -0.067 4.283 4.350 0.000 0.000 0.269 246 T C 1.843 176.590 174.700 0.078 0.000 1.054 246 T CA 1.811 63.929 62.100 0.031 0.000 1.135 246 T CB -0.732 68.115 68.868 -0.034 0.000 0.869 246 T HN 0.487 nan 8.240 nan 0.000 0.466 247 T N 1.951 116.565 114.554 0.099 0.000 2.777 247 T HA -0.106 4.244 4.350 0.000 0.000 0.266 247 T C 2.526 177.367 174.700 0.236 0.000 1.040 247 T CA 1.747 63.971 62.100 0.206 0.000 1.141 247 T CB -0.568 68.475 68.868 0.293 0.000 0.868 247 T HN 0.686 nan 8.240 nan 0.000 0.444 248 T N 0.772 115.421 114.554 0.159 0.000 2.857 248 T HA -0.021 4.329 4.350 0.000 0.000 0.266 248 T C 1.757 176.511 174.700 0.090 0.000 1.048 248 T CA 1.185 63.352 62.100 0.111 0.000 1.139 248 T CB -0.630 68.289 68.868 0.084 0.000 0.874 248 T HN 0.433 nan 8.240 nan 0.000 0.455 249 N N 0.182 118.939 118.700 0.094 0.000 2.188 249 N HA -0.036 4.704 4.740 0.000 0.000 0.184 249 N C 1.653 177.205 175.510 0.071 0.000 1.018 249 N CA 1.039 54.128 53.050 0.064 0.000 0.858 249 N CB -0.371 38.148 38.487 0.054 0.000 0.989 249 N HN 0.385 nan 8.380 nan 0.000 0.426 250 Y N 1.831 122.143 120.300 0.020 0.000 2.128 250 Y HA -0.182 4.368 4.550 0.000 0.000 0.284 250 Y C 1.893 177.778 175.900 -0.024 0.000 1.154 250 Y CA 1.481 59.597 58.100 0.027 0.000 1.149 250 Y CB -0.203 38.312 38.460 0.091 0.000 0.976 250 Y HN 0.012 nan 8.280 nan 0.000 0.505 251 L N -0.762 120.525 121.223 0.108 0.000 2.131 251 L HA -0.174 4.166 4.340 0.000 0.000 0.206 251 L C 2.398 179.182 176.870 -0.144 0.000 1.087 251 L CA 0.926 55.682 54.840 -0.140 0.000 0.767 251 L CB -0.474 41.442 42.059 -0.238 0.000 0.917 251 L HN 0.262 nan 8.230 nan 0.000 0.441 252 I N -0.069 120.460 120.570 -0.068 0.000 2.127 252 I HA -0.307 3.863 4.170 0.000 0.000 0.241 252 I C 2.507 178.578 176.117 -0.077 0.000 1.075 252 I CA 1.530 62.797 61.300 -0.055 0.000 1.334 252 I CB -0.355 37.632 38.000 -0.022 0.000 1.040 252 I HN 0.330 nan 8.210 nan 0.000 0.405 253 E N 0.634 120.774 120.200 -0.100 0.000 2.110 253 E HA -0.239 4.111 4.350 0.000 0.000 0.193 253 E C 2.253 178.765 176.600 -0.146 0.000 0.988 253 E CA 1.118 57.448 56.400 -0.116 0.000 0.804 253 E CB -0.146 29.474 29.700 -0.134 0.000 0.745 253 E HN 0.506 nan 8.360 nan 0.000 0.458 254 L N 0.974 122.066 121.223 -0.218 0.000 2.027 254 L HA -0.161 4.179 4.340 0.000 0.000 0.206 254 L C 2.264 179.084 176.870 -0.082 0.000 1.074 254 L CA 0.998 55.726 54.840 -0.186 0.000 0.745 254 L CB -0.081 41.828 42.059 -0.251 0.000 0.898 254 L HN 0.067 nan 8.230 nan 0.000 0.433 255 I N 0.398 120.921 120.570 -0.080 0.000 2.286 255 I HA -0.289 3.881 4.170 0.000 0.000 0.248 255 I C 2.172 178.275 176.117 -0.023 0.000 1.115 255 I CA 1.783 63.062 61.300 -0.034 0.000 1.392 255 I CB -1.305 36.676 38.000 -0.031 0.000 1.065 255 I HN 0.468 nan 8.210 nan 0.000 0.418 256 D N 0.861 121.242 120.400 -0.031 0.000 2.117 256 D HA -0.186 4.454 4.640 0.000 0.000 0.197 256 D C 2.370 178.672 176.300 0.002 0.000 0.987 256 D CA 1.326 55.317 54.000 -0.015 0.000 0.829 256 D CB 0.114 40.901 40.800 -0.023 0.000 0.961 256 D HN 0.169 nan 8.370 nan 0.000 0.460 257 R N -0.255 120.240 120.500 -0.008 0.000 2.075 257 R HA -0.048 4.292 4.340 0.000 0.000 0.232 257 R C 2.427 178.758 176.300 0.052 0.000 1.126 257 R CA 1.060 57.166 56.100 0.010 0.000 0.963 257 R CB -0.347 29.945 30.300 -0.013 0.000 0.858 257 R HN 0.177 nan 8.270 nan 0.000 0.435 258 V N 1.486 121.438 119.914 0.063 0.000 2.407 258 V HA -0.243 3.877 4.120 0.000 0.000 0.248 258 V C 1.861 178.076 176.094 0.201 0.000 1.055 258 V CA 2.077 64.460 62.300 0.138 0.000 1.049 258 V CB -0.519 31.368 31.823 0.107 0.000 0.662 258 V HN 0.300 nan 8.190 nan 0.000 0.455 259 D N 0.172 120.632 120.400 0.100 0.000 2.117 259 D HA -0.190 4.450 4.640 0.000 0.000 0.197 259 D C 1.775 178.176 176.300 0.167 0.000 0.987 259 D CA 1.272 55.337 54.000 0.108 0.000 0.829 259 D CB -0.150 40.672 40.800 0.037 0.000 0.961 259 D HN 0.386 nan 8.370 nan 0.000 0.460 260 D N -0.098 120.370 120.400 0.114 0.000 2.133 260 D HA -0.168 4.473 4.640 0.000 0.000 0.195 260 D C 2.213 178.583 176.300 0.116 0.000 0.997 260 D CA 0.784 54.840 54.000 0.093 0.000 0.840 260 D CB -0.287 40.546 40.800 0.055 0.000 0.947 260 D HN 0.390 nan 8.370 nan 0.000 0.452 261 I N -0.326 120.334 120.570 0.149 0.000 2.252 261 I HA -0.285 3.885 4.170 0.000 0.000 0.245 261 I C 2.138 178.342 176.117 0.144 0.000 1.102 261 I CA 0.912 62.284 61.300 0.120 0.000 1.385 261 I CB -0.248 37.812 38.000 0.100 0.000 1.064 261 I HN 0.003 nan 8.210 nan 0.000 0.414 262 Y N 1.126 121.527 120.300 0.168 0.000 2.133 262 Y HA -0.143 4.407 4.550 0.000 0.000 0.287 262 Y C 2.732 178.747 175.900 0.191 0.000 1.134 262 Y CA 1.361 59.612 58.100 0.252 0.000 1.133 262 Y CB -0.351 38.236 38.460 0.211 0.000 0.987 262 Y HN -0.005 nan 8.280 nan 0.000 0.502 263 R N -0.012 120.674 120.500 0.310 0.000 2.189 263 R HA -0.122 4.218 4.340 0.000 0.000 0.223 263 R C 1.291 177.650 176.300 0.098 0.000 1.092 263 R CA 1.321 57.553 56.100 0.221 0.000 0.989 263 R CB -0.652 29.741 30.300 0.154 0.000 0.876 263 R HN 0.538 nan 8.270 nan 0.000 0.457 264 N N -0.162 118.560 118.700 0.037 0.000 2.412 264 N HA -0.017 4.723 4.740 0.000 0.000 0.184 264 N C -0.359 175.069 175.510 -0.136 0.000 1.101 264 N CA 0.139 53.172 53.050 -0.028 0.000 0.881 264 N CB 0.470 38.948 38.487 -0.014 0.000 0.969 264 N HN -0.012 nan 8.380 nan 0.000 0.459 265 T N 1.021 115.405 114.554 -0.283 0.000 2.761 265 T HA 0.323 4.673 4.350 0.000 0.000 0.296 265 T C 0.053 174.295 174.700 -0.763 0.000 0.934 265 T CA -0.432 61.282 62.100 -0.644 0.000 1.091 265 T CB 1.308 69.429 68.868 -1.244 0.000 0.896 265 T HN 0.049 nan 8.240 nan 0.000 0.515 266 A N 3.575 126.104 122.820 -0.486 0.000 2.650 266 A HA 0.342 4.662 4.320 0.000 0.000 0.320 266 A C 0.791 178.231 177.584 -0.240 0.000 1.466 266 A CA -0.847 51.027 52.037 -0.273 0.000 1.099 266 A CB -0.368 18.561 19.000 -0.119 0.000 1.136 266 A HN 1.111 nan 8.150 nan 0.000 0.532 267 W N 1.071 122.425 121.300 0.090 0.000 2.342 267 W HA -0.182 4.479 4.660 0.000 0.000 0.297 267 W C 1.387 177.791 176.519 -0.192 0.000 1.213 267 W CA 1.294 58.660 57.345 0.035 0.000 1.251 267 W CB 0.135 29.741 29.460 0.243 0.000 1.136 267 W HN 0.807 nan 8.180 nan 0.000 0.526 268 D N -1.277 119.045 120.400 -0.130 0.000 2.368 268 D HA -0.036 4.604 4.640 0.000 0.000 0.218 268 D C 0.381 176.554 176.300 -0.212 0.000 1.112 268 D CA 0.188 53.892 54.000 -0.493 0.000 0.834 268 D CB -1.025 39.261 40.800 -0.856 0.000 0.953 268 D HN 0.096 nan 8.370 nan 0.000 0.505 269 N N -0.571 118.060 118.700 -0.115 0.000 2.732 269 N HA -0.215 4.526 4.740 0.000 0.000 0.250 269 N C 0.347 175.825 175.510 -0.053 0.000 1.097 269 N CA 1.130 54.130 53.050 -0.084 0.000 0.812 269 N CB -1.057 37.380 38.487 -0.082 0.000 1.148 269 N HN 0.584 nan 8.380 nan 0.000 0.572 270 A N -0.300 122.500 122.820 -0.032 0.000 3.191 270 A HA 0.757 5.078 4.320 0.000 0.000 0.191 270 A C 1.507 179.124 177.584 0.055 0.000 1.221 270 A CA 0.589 52.629 52.037 0.005 0.000 1.399 270 A CB -0.567 18.433 19.000 0.001 0.000 1.688 270 A HN 0.129 nan 8.150 nan 0.000 0.593 271 G N -1.145 107.717 108.800 0.103 0.000 2.939 271 G HA2 0.250 4.210 3.960 0.000 0.000 0.210 271 G HA3 0.250 4.210 3.960 0.000 0.000 0.210 271 G C 0.027 175.055 174.900 0.213 0.000 1.160 271 G CA 0.076 45.256 45.100 0.133 0.000 0.770 271 G HN 0.296 nan 8.290 nan 0.000 0.543 272 F N 2.921 122.945 119.950 0.124 0.000 2.619 272 F HA 0.414 4.941 4.527 0.000 0.000 0.350 272 F C 0.792 176.764 175.800 0.287 0.000 1.259 272 F CA -0.615 57.521 58.000 0.227 0.000 1.204 272 F CB -0.185 38.955 39.000 0.233 0.000 1.556 272 F HN 0.117 nan 8.300 nan 0.000 0.650 273 K N 1.246 121.792 120.400 0.242 0.000 2.507 273 K HA 0.744 5.064 4.320 0.000 0.000 0.284 273 K C 0.251 177.064 176.600 0.355 0.000 1.038 273 K CA -0.667 55.795 56.287 0.291 0.000 0.903 273 K CB 1.278 33.830 32.500 0.085 0.000 1.531 273 K HN 0.300 nan 8.250 nan 0.000 0.430 274 G N -0.398 108.568 108.800 0.276 0.000 2.136 274 G HA2 -0.217 3.743 3.960 0.000 0.000 0.242 274 G HA3 -0.217 3.743 3.960 0.000 0.000 0.242 274 G C -1.019 173.964 174.900 0.138 0.000 0.989 274 G CA 0.393 45.581 45.100 0.147 0.000 0.682 274 G HN 0.374 nan 8.290 nan 0.000 0.522 275 Y N 0.021 120.502 120.300 0.302 0.000 2.387 275 Y HA 0.662 5.212 4.550 0.000 0.000 0.330 275 Y C 1.073 177.253 175.900 0.467 0.000 1.133 275 Y CA 0.363 58.718 58.100 0.426 0.000 1.152 275 Y CB 1.975 40.806 38.460 0.617 0.000 1.215 275 Y HN 0.516 nan 8.280 nan 0.000 0.466 276 G N 1.147 110.209 108.800 0.438 0.000 2.512 276 G HA2 0.480 4.440 3.960 0.000 0.000 0.186 276 G HA3 0.480 4.440 3.960 0.000 0.000 0.186 276 G C -1.500 173.415 174.900 0.025 0.000 1.189 276 G CA -0.419 44.831 45.100 0.250 0.000 0.994 276 G HN 0.703 nan 8.290 nan 0.000 0.506 277 I N -2.429 118.095 120.570 -0.076 0.000 3.042 277 I HA 0.908 5.078 4.170 0.000 0.000 0.310 277 I C -1.131 174.940 176.117 -0.077 0.000 1.117 277 I CA -1.041 60.188 61.300 -0.118 0.000 1.003 277 I CB 2.508 40.395 38.000 -0.188 0.000 1.228 277 I HN 0.720 nan 8.210 nan 0.000 0.443 278 Q N 2.819 122.577 119.800 -0.070 0.000 2.403 278 Q HA 0.471 4.811 4.340 0.000 0.000 0.267 278 Q C -1.896 174.087 176.000 -0.028 0.000 0.991 278 Q CA -0.662 55.114 55.803 -0.043 0.000 0.906 278 Q CB 2.734 31.447 28.738 -0.043 0.000 1.422 278 Q HN 0.789 nan 8.270 nan 0.000 0.400 279 I N 3.514 124.078 120.570 -0.011 0.000 2.598 279 I HA -0.052 4.118 4.170 0.000 0.000 0.284 279 I C 1.096 177.216 176.117 0.004 0.000 1.140 279 I CA 0.735 62.040 61.300 0.007 0.000 1.420 279 I CB 0.766 38.773 38.000 0.011 0.000 1.387 279 I HN 0.846 nan 8.210 nan 0.000 0.553 280 E N 5.025 125.231 120.200 0.011 0.000 2.244 280 E HA 0.071 4.421 4.350 0.000 0.000 0.196 280 E C 0.415 177.027 176.600 0.019 0.000 0.939 280 E CA 0.204 56.609 56.400 0.008 0.000 0.884 280 E CB 0.707 30.407 29.700 0.000 0.000 0.850 280 E HN 0.673 nan 8.360 nan 0.000 0.481 281 Q N 0.756 120.576 119.800 0.034 0.000 2.315 281 Q HA 0.381 4.721 4.340 0.000 0.000 0.273 281 Q C -1.606 174.433 176.000 0.065 0.000 1.053 281 Q CA -0.543 55.286 55.803 0.044 0.000 0.817 281 Q CB 1.814 30.578 28.738 0.043 0.000 1.326 281 Q HN 0.147 nan 8.270 nan 0.000 0.423 282 I N 3.224 123.832 120.570 0.063 0.000 2.354 282 I HA 0.467 4.637 4.170 0.000 0.000 0.292 282 I C -0.140 176.030 176.117 0.087 0.000 0.989 282 I CA -0.736 60.610 61.300 0.077 0.000 1.188 282 I CB 1.385 39.422 38.000 0.060 0.000 1.342 282 I HN 0.334 nan 8.210 nan 0.000 0.457 283 R N 7.081 127.650 120.500 0.115 0.000 2.310 283 R HA 0.579 4.919 4.340 0.000 0.000 0.324 283 R C -0.920 175.457 176.300 0.128 0.000 0.955 283 R CA -0.663 55.511 56.100 0.123 0.000 0.830 283 R CB 1.751 32.148 30.300 0.161 0.000 1.154 283 R HN 0.590 nan 8.270 nan 0.000 0.458 284 I N 5.842 126.468 120.570 0.094 0.000 2.328 284 I HA 0.245 4.416 4.170 0.000 0.000 0.287 284 I C 0.162 176.282 176.117 0.006 0.000 1.012 284 I CA -0.593 60.754 61.300 0.079 0.000 1.195 284 I CB 1.291 39.339 38.000 0.080 0.000 1.350 284 I HN 0.327 nan 8.210 nan 0.000 0.464 285 L N 7.481 128.727 121.223 0.038 0.000 2.302 285 L HA 0.313 4.653 4.340 0.000 0.000 0.285 285 L C 1.286 178.069 176.870 -0.144 0.000 1.090 285 L CA -0.407 54.431 54.840 -0.004 0.000 0.866 285 L CB 0.295 42.416 42.059 0.102 0.000 1.244 285 L HN 0.619 nan 8.230 nan 0.000 0.435 286 K N 1.092 121.270 120.400 -0.369 0.000 2.217 286 K HA -0.025 4.295 4.320 0.000 0.000 0.202 286 K C 0.784 177.212 176.600 -0.286 0.000 1.051 286 K CA 0.718 56.521 56.287 -0.806 0.000 0.952 286 K CB 0.178 32.226 32.500 -0.753 0.000 0.736 286 K HN 0.693 nan 8.250 nan 0.000 0.453 287 S N 0.537 116.156 115.700 -0.136 0.000 2.599 287 S HA 0.462 4.932 4.470 0.000 0.000 0.294 287 S C -2.892 171.588 174.600 -0.199 0.000 1.094 287 S CA -1.882 56.254 58.200 -0.107 0.000 0.931 287 S CB 2.223 65.360 63.200 -0.104 0.000 1.093 287 S HN -0.173 nan 8.310 nan 0.000 0.488 288 P HA 0.193 nan 4.420 nan 0.000 0.272 288 P C -0.974 176.174 177.300 -0.252 0.000 1.223 288 P CA -0.226 62.491 63.100 -0.638 0.000 0.784 288 P CB 0.342 31.558 31.700 -0.807 0.000 0.923 289 Q N 1.498 121.200 119.800 -0.164 0.000 2.293 289 Q HA 0.102 4.442 4.340 0.000 0.000 0.263 289 Q C -0.111 175.806 176.000 -0.140 0.000 1.002 289 Q CA -0.097 55.578 55.803 -0.213 0.000 0.910 289 Q CB 0.105 28.578 28.738 -0.442 0.000 1.185 289 Q HN 0.317 nan 8.270 nan 0.000 0.401 290 E N 2.590 122.713 120.200 -0.129 0.000 2.452 290 E HA 0.265 4.615 4.350 0.000 0.000 0.261 290 E C -1.506 175.058 176.600 -0.060 0.000 0.987 290 E CA 0.004 56.358 56.400 -0.078 0.000 0.926 290 E CB 0.666 30.326 29.700 -0.067 0.000 0.934 290 E HN 0.370 nan 8.360 nan 0.000 0.452 291 V N 4.357 124.257 119.914 -0.024 0.000 2.851 291 V HA 0.399 4.520 4.120 0.000 0.000 0.307 291 V C -1.257 174.838 176.094 0.002 0.000 1.129 291 V CA -0.832 61.468 62.300 0.000 0.000 0.932 291 V CB 1.822 33.664 31.823 0.032 0.000 1.024 291 V HN 0.801 nan 8.190 nan 0.000 0.426 292 K N 5.941 126.343 120.400 0.003 0.000 2.118 292 K HA 0.536 4.856 4.320 0.000 0.000 0.264 292 K C -2.630 173.970 176.600 0.000 0.000 1.000 292 K CA -1.690 54.597 56.287 0.001 0.000 0.929 292 K CB 0.948 33.449 32.500 0.001 0.000 1.021 292 K HN 0.468 nan 8.250 nan 0.000 0.463 293 P HA -0.080 nan 4.420 nan 0.000 0.264 293 P C 0.605 177.901 177.300 -0.006 0.000 1.193 293 P CA 0.948 64.048 63.100 0.000 0.000 0.763 293 P CB 0.601 32.302 31.700 0.002 0.000 0.810 294 G N 2.245 111.039 108.800 -0.011 0.000 2.527 294 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 294 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 294 G C 0.131 174.999 174.900 -0.053 0.000 1.177 294 G CA -0.359 44.726 45.100 -0.025 0.000 0.695 294 G HN 0.555 nan 8.290 nan 0.000 0.517 295 E N 2.008 122.187 120.200 -0.035 0.000 2.415 295 E HA 0.409 4.760 4.350 0.000 0.000 0.262 295 E C 0.357 176.930 176.600 -0.046 0.000 1.038 295 E CA 0.766 57.146 56.400 -0.033 0.000 0.921 295 E CB 0.425 30.128 29.700 0.005 0.000 0.950 295 E HN 0.699 nan 8.360 nan 0.000 0.438 296 K N 1.692 122.066 120.400 -0.045 0.000 2.482 296 K HA 0.592 4.913 4.320 0.000 0.000 0.257 296 K C -1.211 175.511 176.600 0.203 0.000 0.969 296 K CA -0.912 55.394 56.287 0.031 0.000 0.842 296 K CB 2.219 34.632 32.500 -0.144 0.000 1.359 296 K HN 0.560 nan 8.250 nan 0.000 0.441 297 H N 0.284 119.489 119.070 0.226 0.000 3.038 297 H HA 0.132 4.688 4.556 0.000 0.000 0.362 297 H C -0.026 175.477 175.328 0.293 0.000 1.167 297 H CA -0.810 55.377 56.048 0.230 0.000 1.197 297 H CB 1.080 30.911 29.762 0.115 0.000 1.840 297 H HN 0.733 nan 8.280 nan 0.000 0.540 298 Y N 2.504 122.652 120.300 -0.253 0.000 2.384 298 Y HA -0.090 4.460 4.550 0.000 0.000 0.289 298 Y C 1.164 177.117 175.900 0.087 0.000 1.152 298 Y CA 1.525 59.483 58.100 -0.238 0.000 1.258 298 Y CB -0.310 37.993 38.460 -0.262 0.000 0.979 298 Y HN 0.499 nan 8.280 nan 0.000 0.549 299 N N 1.035 119.589 118.700 -0.243 0.000 2.268 299 N HA 0.076 4.817 4.740 0.000 0.000 0.204 299 N C 0.190 175.918 175.510 0.364 0.000 1.124 299 N CA -0.071 53.027 53.050 0.081 0.000 0.838 299 N CB -0.267 38.159 38.487 -0.103 0.000 0.994 299 N HN 0.588 nan 8.380 nan 0.000 0.489 300 M N -1.660 118.191 119.600 0.419 0.000 2.207 300 M HA 0.328 4.808 4.480 0.000 0.000 0.311 300 M C 1.046 177.582 176.300 0.392 0.000 1.127 300 M CA 0.085 55.576 55.300 0.318 0.000 1.181 300 M CB 0.929 33.719 32.600 0.316 0.000 1.409 300 M HN -0.071 nan 8.290 nan 0.000 0.461 301 A N 1.290 124.243 122.820 0.222 0.000 2.016 301 A HA 0.090 4.410 4.320 0.000 0.000 0.217 301 A C 0.884 178.620 177.584 0.253 0.000 1.162 301 A CA 0.832 53.018 52.037 0.248 0.000 0.662 301 A CB -0.127 18.927 19.000 0.090 0.000 0.812 301 A HN 0.771 nan 8.150 nan 0.000 0.450 302 K N 1.024 121.530 120.400 0.177 0.000 2.118 302 K HA 0.454 4.774 4.320 0.000 0.000 0.267 302 K C -0.464 176.149 176.600 0.021 0.000 0.991 302 K CA -0.208 56.132 56.287 0.088 0.000 0.916 302 K CB 1.314 33.831 32.500 0.030 0.000 1.041 302 K HN 0.179 nan 8.250 nan 0.000 0.455 303 S N 1.325 116.972 115.700 -0.087 0.000 2.565 303 S HA 0.217 4.687 4.470 0.000 0.000 0.274 303 S C -0.615 173.600 174.600 -0.642 0.000 1.309 303 S CA -0.461 57.510 58.200 -0.381 0.000 1.043 303 S CB 0.257 63.381 63.200 -0.126 0.000 0.939 303 S HN 0.482 nan 8.310 nan 0.000 0.504 304 Y N 3.750 123.118 120.300 -1.554 0.000 2.485 304 Y HA 0.419 4.969 4.550 0.000 0.000 0.345 304 Y C -2.077 173.505 175.900 -0.531 0.000 0.998 304 Y CA -2.231 55.240 58.100 -1.048 0.000 1.059 304 Y CB 1.955 39.588 38.460 -1.378 0.000 1.234 304 Y HN 0.411 nan 8.280 nan 0.000 0.461 305 P HA -0.119 nan 4.420 nan 0.000 0.215 305 P C -0.220 176.670 177.300 -0.683 0.000 1.157 305 P CA 1.085 63.300 63.100 -1.475 0.000 0.856 305 P CB 0.202 31.263 31.700 -1.064 0.000 0.786 306 N N 1.398 119.866 118.700 -0.386 0.000 2.406 306 N HA -0.035 4.706 4.740 0.000 0.000 0.265 306 N C 0.986 176.389 175.510 -0.178 0.000 1.203 306 N CA 0.130 53.045 53.050 -0.225 0.000 0.945 306 N CB 0.150 38.550 38.487 -0.144 0.000 1.165 306 N HN 0.222 nan 8.380 nan 0.000 0.485 307 E N 2.052 122.166 120.200 -0.143 0.000 2.511 307 E HA -0.138 4.212 4.350 0.000 0.000 0.196 307 E C 0.819 177.384 176.600 -0.058 0.000 1.066 307 E CA 0.667 57.008 56.400 -0.099 0.000 0.871 307 E CB -0.063 29.599 29.700 -0.063 0.000 0.863 307 E HN 0.775 nan 8.360 nan 0.000 0.520 308 E N 1.607 121.772 120.200 -0.058 0.000 2.158 308 E HA -0.036 4.314 4.350 0.000 0.000 0.191 308 E C 0.519 177.101 176.600 -0.030 0.000 0.982 308 E CA 0.268 56.647 56.400 -0.036 0.000 0.823 308 E CB -0.002 29.677 29.700 -0.036 0.000 0.766 308 E HN 0.068 nan 8.360 nan 0.000 0.468 309 K N 0.722 121.099 120.400 -0.039 0.000 2.120 309 K HA 0.009 4.329 4.320 0.000 0.000 0.245 309 K C 0.380 176.968 176.600 -0.021 0.000 1.024 309 K CA 0.172 56.442 56.287 -0.028 0.000 0.906 309 K CB 0.628 33.116 32.500 -0.021 0.000 1.051 309 K HN -0.075 nan 8.250 nan 0.000 0.491 310 D N -0.119 120.260 120.400 -0.034 0.000 2.219 310 D HA -0.042 4.599 4.640 0.000 0.000 0.205 310 D C -0.306 175.981 176.300 -0.022 0.000 0.970 310 D CA 0.875 54.844 54.000 -0.051 0.000 0.851 310 D CB 0.340 41.068 40.800 -0.121 0.000 0.943 310 D HN 0.519 nan 8.370 nan 0.000 0.488 311 A N -1.370 121.459 122.820 0.015 0.000 2.527 311 A HA 0.536 4.857 4.320 0.000 0.000 0.293 311 A C -1.161 176.605 177.584 0.304 0.000 1.117 311 A CA -0.840 51.271 52.037 0.124 0.000 0.723 311 A CB 0.353 19.301 19.000 -0.086 0.000 1.313 311 A HN 0.123 nan 8.150 nan 0.000 0.411 312 W N 0.687 122.138 121.300 0.252 0.000 2.042 312 W HA 0.226 4.887 4.660 0.000 0.000 0.358 312 W C 0.845 177.495 176.519 0.219 0.000 1.325 312 W CA 0.721 58.216 57.345 0.250 0.000 1.311 312 W CB 0.340 29.973 29.460 0.288 0.000 1.210 312 W HN 0.669 nan 8.180 nan 0.000 0.620 313 D N 0.923 121.532 120.400 0.348 0.000 2.417 313 D HA -0.057 4.583 4.640 0.000 0.000 0.250 313 D C 0.900 177.265 176.300 0.108 0.000 1.166 313 D CA 0.041 54.144 54.000 0.172 0.000 0.881 313 D CB 1.728 42.590 40.800 0.103 0.000 1.164 313 D HN 0.277 nan 8.370 nan 0.000 0.467 314 V N 5.300 125.090 119.914 -0.207 0.000 2.358 314 V HA -0.207 3.913 4.120 0.000 0.000 0.246 314 V C 2.272 178.209 176.094 -0.261 0.000 1.047 314 V CA 1.658 63.636 62.300 -0.536 0.000 1.035 314 V CB -0.222 31.049 31.823 -0.920 0.000 0.658 314 V HN 0.573 nan 8.190 nan 0.000 0.452 315 K N -0.842 119.470 120.400 -0.146 0.000 2.063 315 K HA -0.228 4.092 4.320 0.000 0.000 0.208 315 K C 2.173 178.780 176.600 0.011 0.000 1.048 315 K CA 2.213 58.455 56.287 -0.075 0.000 0.928 315 K CB -0.289 32.196 32.500 -0.025 0.000 0.713 315 K HN 0.418 nan 8.250 nan 0.000 0.442 316 M N 0.428 120.091 119.600 0.104 0.000 2.117 316 M HA -0.169 4.311 4.480 0.000 0.000 0.262 316 M C 2.077 178.499 176.300 0.203 0.000 1.065 316 M CA 1.140 56.590 55.300 0.250 0.000 1.114 316 M CB -0.107 32.757 32.600 0.440 0.000 1.361 316 M HN 0.094 nan 8.290 nan 0.000 0.408 317 L N 0.103 121.384 121.223 0.096 0.000 2.012 317 L HA -0.197 4.143 4.340 0.000 0.000 0.210 317 L C 2.102 178.848 176.870 -0.207 0.000 1.073 317 L CA 1.754 56.418 54.840 -0.293 0.000 0.748 317 L CB -0.955 40.929 42.059 -0.292 0.000 0.891 317 L HN 0.299 nan 8.230 nan 0.000 0.431 318 L N -0.364 120.774 121.223 -0.142 0.000 2.083 318 L HA -0.195 4.145 4.340 0.000 0.000 0.209 318 L C 2.389 179.287 176.870 0.047 0.000 1.083 318 L CA 1.705 56.488 54.840 -0.096 0.000 0.752 318 L CB -0.744 41.170 42.059 -0.240 0.000 0.899 318 L HN 0.415 nan 8.230 nan 0.000 0.433 319 E N -1.047 119.199 120.200 0.076 0.000 2.038 319 E HA -0.317 4.033 4.350 0.000 0.000 0.195 319 E C 2.118 178.775 176.600 0.095 0.000 1.000 319 E CA 1.419 57.898 56.400 0.132 0.000 0.803 319 E CB -0.161 29.616 29.700 0.128 0.000 0.750 319 E HN 0.471 nan 8.360 nan 0.000 0.448 320 Q N 0.498 120.329 119.800 0.051 0.000 2.061 320 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 320 Q C 1.868 177.909 176.000 0.069 0.000 0.984 320 Q CA 1.566 57.398 55.803 0.049 0.000 0.846 320 Q CB -0.533 28.164 28.738 -0.067 0.000 0.902 320 Q HN 0.298 nan 8.270 nan 0.000 0.421 321 F N 0.276 120.088 119.950 -0.230 0.000 2.126 321 F HA -0.182 4.345 4.527 0.000 0.000 0.299 321 F C 2.116 177.751 175.800 -0.275 0.000 1.096 321 F CA 1.915 59.612 58.000 -0.505 0.000 1.255 321 F CB -0.713 37.919 39.000 -0.612 0.000 0.997 321 F HN 0.040 nan 8.300 nan 0.000 0.479 322 S N 0.243 115.803 115.700 -0.234 0.000 2.382 322 S HA -0.193 4.277 4.470 0.000 0.000 0.228 322 S C 1.815 176.313 174.600 -0.171 0.000 1.027 322 S CA 1.302 59.361 58.200 -0.235 0.000 0.991 322 S CB -0.869 62.344 63.200 0.021 0.000 0.823 322 S HN 0.561 nan 8.310 nan 0.000 0.469 323 F N 2.800 122.643 119.950 -0.178 0.000 2.060 323 F HA -0.138 4.389 4.527 0.000 0.000 0.295 323 F C 1.946 177.673 175.800 -0.122 0.000 1.120 323 F CA 1.646 59.567 58.000 -0.133 0.000 1.205 323 F CB -0.394 38.561 39.000 -0.076 0.000 0.986 323 F HN 0.067 nan 8.300 nan 0.000 0.470 324 D N 0.330 120.768 120.400 0.064 0.000 2.178 324 D HA -0.141 4.500 4.640 0.000 0.000 0.201 324 D C 1.861 178.092 176.300 -0.115 0.000 0.980 324 D CA 1.271 55.304 54.000 0.055 0.000 0.842 324 D CB -0.184 40.799 40.800 0.306 0.000 0.948 324 D HN 0.356 nan 8.370 nan 0.000 0.472 325 I N 0.105 120.477 120.570 -0.330 0.000 3.928 325 I HA 0.157 4.327 4.170 0.000 0.000 0.335 325 I C 1.801 177.765 176.117 -0.254 0.000 1.325 325 I CA -0.119 60.973 61.300 -0.347 0.000 1.107 325 I CB -0.083 37.426 38.000 -0.818 0.000 1.014 325 I HN -0.181 nan 8.210 nan 0.000 0.400 326 A N 0.234 122.910 122.820 -0.241 0.000 1.896 326 A HA -0.326 3.994 4.320 0.000 0.000 0.220 326 A C 2.305 179.915 177.584 0.042 0.000 1.206 326 A CA 2.401 54.379 52.037 -0.099 0.000 0.647 326 A CB -0.779 18.081 19.000 -0.234 0.000 0.828 326 A HN 0.569 nan 8.150 nan 0.000 0.455 327 E N -0.881 119.301 120.200 -0.031 0.000 2.058 327 E HA -0.230 4.121 4.350 0.000 0.000 0.194 327 E C 2.016 178.602 176.600 -0.023 0.000 0.997 327 E CA 1.367 57.766 56.400 -0.001 0.000 0.801 327 E CB -0.109 29.578 29.700 -0.022 0.000 0.746 327 E HN 0.618 nan 8.360 nan 0.000 0.450 328 E N 0.071 120.249 120.200 -0.037 0.000 2.072 328 E HA -0.154 4.196 4.350 0.000 0.000 0.191 328 E C 1.987 178.547 176.600 -0.068 0.000 0.985 328 E CA 0.941 57.318 56.400 -0.038 0.000 0.801 328 E CB -0.282 29.411 29.700 -0.013 0.000 0.750 328 E HN 0.332 nan 8.360 nan 0.000 0.452 329 A N 1.681 124.454 122.820 -0.079 0.000 2.024 329 A HA -0.187 4.133 4.320 0.000 0.000 0.220 329 A C 2.379 179.824 177.584 -0.232 0.000 1.164 329 A CA 1.960 53.942 52.037 -0.092 0.000 0.643 329 A CB -0.599 18.379 19.000 -0.038 0.000 0.806 329 A HN 0.331 nan 8.150 nan 0.000 0.451 330 S N -0.109 115.367 115.700 -0.373 0.000 2.419 330 S HA -0.130 4.341 4.470 0.000 0.000 0.233 330 S C 1.593 175.977 174.600 -0.361 0.000 1.016 330 S CA 1.406 59.175 58.200 -0.718 0.000 0.974 330 S CB -0.311 62.535 63.200 -0.590 0.000 0.786 330 S HN 0.641 nan 8.310 nan 0.000 0.492 331 K N 1.039 121.319 120.400 -0.200 0.000 2.426 331 K HA 0.210 4.530 4.320 0.000 0.000 0.193 331 K C 0.317 176.863 176.600 -0.089 0.000 1.028 331 K CA 0.403 56.619 56.287 -0.119 0.000 1.047 331 K CB 0.418 32.875 32.500 -0.072 0.000 0.821 331 K HN 0.542 nan 8.250 nan 0.000 0.513 332 V N -4.104 115.753 119.914 -0.096 0.000 3.078 332 V HA 0.193 4.313 4.120 0.000 0.000 0.311 332 V C 1.079 177.144 176.094 -0.047 0.000 1.138 332 V CA -1.341 60.927 62.300 -0.054 0.000 1.007 332 V CB 1.267 33.076 31.823 -0.023 0.000 1.045 332 V HN 0.082 nan 8.190 nan 0.000 0.432 333 C N 2.143 121.426 119.300 -0.029 0.000 2.429 333 C HA 0.247 4.707 4.460 0.000 0.000 0.277 333 C C 0.694 175.692 174.990 0.013 0.000 1.262 333 C CA 0.971 59.982 59.018 -0.012 0.000 1.733 333 C CB -1.356 26.355 27.740 -0.048 0.000 2.010 333 C HN 0.696 nan 8.230 nan 0.000 0.483 334 L N -0.204 121.037 121.223 0.030 0.000 2.434 334 L HA 0.627 4.967 4.340 0.000 0.000 0.260 334 L C -0.539 176.397 176.870 0.109 0.000 0.983 334 L CA -0.395 54.498 54.840 0.087 0.000 0.820 334 L CB 1.780 43.917 42.059 0.130 0.000 1.361 334 L HN 0.143 nan 8.230 nan 0.000 0.410 335 A N 0.859 123.764 122.820 0.143 0.000 2.350 335 A HA 0.777 5.097 4.320 0.000 0.000 0.324 335 A C -1.575 176.199 177.584 0.315 0.000 1.118 335 A CA -0.332 51.824 52.037 0.199 0.000 0.783 335 A CB 1.135 20.195 19.000 0.100 0.000 1.236 335 A HN 0.826 nan 8.150 nan 0.000 0.457 336 H N 0.705 119.894 119.070 0.199 0.000 2.877 336 H HA 0.531 5.088 4.556 0.000 0.000 0.347 336 H C -1.445 173.740 175.328 -0.239 0.000 1.042 336 H CA -0.455 55.578 56.048 -0.025 0.000 1.276 336 H CB 1.384 31.077 29.762 -0.114 0.000 1.681 336 H HN 0.684 nan 8.280 nan 0.000 0.521 337 L N 5.112 125.842 121.223 -0.822 0.000 2.292 337 L HA 0.465 4.805 4.340 0.000 0.000 0.284 337 L C -1.605 174.879 176.870 -0.643 0.000 1.065 337 L CA -0.003 54.328 54.840 -0.849 0.000 0.806 337 L CB 0.059 41.225 42.059 -1.487 0.000 1.175 337 L HN 0.509 nan 8.230 nan 0.000 0.431 338 F N 3.669 123.482 119.950 -0.229 0.000 2.411 338 F HA 0.620 5.147 4.527 0.000 0.000 0.352 338 F C 0.588 176.316 175.800 -0.120 0.000 1.123 338 F CA -0.274 57.592 58.000 -0.223 0.000 1.044 338 F CB 1.930 40.567 39.000 -0.605 0.000 1.135 338 F HN 0.541 nan 8.300 nan 0.000 0.461 339 T N 2.207 116.894 114.554 0.222 0.000 2.887 339 T HA 0.445 4.795 4.350 0.000 0.000 0.292 339 T C -2.041 172.886 174.700 0.378 0.000 1.087 339 T CA -0.486 61.776 62.100 0.271 0.000 1.009 339 T CB 1.045 69.965 68.868 0.087 0.000 1.203 339 T HN 0.405 nan 8.240 nan 0.000 0.518 340 Y N 3.280 123.654 120.300 0.123 0.000 2.646 340 Y HA 0.496 5.046 4.550 0.000 0.000 0.334 340 Y C -0.463 175.354 175.900 -0.139 0.000 1.004 340 Y CA -0.467 57.635 58.100 0.003 0.000 1.301 340 Y CB 0.283 38.757 38.460 0.024 0.000 1.093 340 Y HN 0.697 nan 8.280 nan 0.000 0.530 341 Q N 1.710 121.217 119.800 -0.488 0.000 2.435 341 Q HA 0.327 4.667 4.340 0.000 0.000 0.282 341 Q C -1.824 173.707 176.000 -0.782 0.000 1.020 341 Q CA -1.114 54.342 55.803 -0.578 0.000 0.820 341 Q CB 1.990 30.476 28.738 -0.419 0.000 1.436 341 Q HN 0.287 nan 8.270 nan 0.000 0.395 342 D N 1.701 121.757 120.400 -0.573 0.000 2.564 342 D HA 0.278 4.918 4.640 0.000 0.000 0.226 342 D C -0.945 175.168 176.300 -0.312 0.000 1.149 342 D CA -0.345 53.386 54.000 -0.448 0.000 0.994 342 D CB -0.171 40.430 40.800 -0.332 0.000 1.029 342 D HN 0.254 nan 8.370 nan 0.000 0.517 343 F N 1.301 121.168 119.950 -0.139 0.000 2.595 343 F HA 0.024 4.551 4.527 0.000 0.000 0.359 343 F C 1.600 177.305 175.800 -0.157 0.000 1.147 343 F CA -0.192 57.748 58.000 -0.101 0.000 1.341 343 F CB 0.218 39.177 39.000 -0.068 0.000 1.104 343 F HN 0.137 nan 8.300 nan 0.000 0.603 344 D N 1.922 122.378 120.400 0.095 0.000 2.406 344 D HA -0.010 4.630 4.640 0.000 0.000 0.234 344 D C 1.047 177.319 176.300 -0.048 0.000 1.196 344 D CA 0.402 54.394 54.000 -0.014 0.000 0.881 344 D CB 0.226 41.035 40.800 0.014 0.000 1.205 344 D HN 0.586 nan 8.370 nan 0.000 0.453 345 M N 0.004 119.564 119.600 -0.067 0.000 2.899 345 M HA -0.221 4.259 4.480 0.000 0.000 0.195 345 M C 0.813 177.130 176.300 0.028 0.000 0.603 345 M CA 1.249 56.561 55.300 0.020 0.000 0.712 345 M CB -1.528 31.091 32.600 0.031 0.000 2.569 345 M HN 0.862 nan 8.290 nan 0.000 0.406 346 G N -0.857 107.832 108.800 -0.185 0.000 2.147 346 G HA2 -0.239 3.721 3.960 0.000 0.000 0.244 346 G HA3 -0.239 3.721 3.960 0.000 0.000 0.244 346 G C 0.172 175.085 174.900 0.020 0.000 1.005 346 G CA 0.363 45.421 45.100 -0.070 0.000 0.713 346 G HN 0.690 nan 8.290 nan 0.000 0.515 347 T N 0.431 114.999 114.554 0.024 0.000 2.870 347 T HA 0.445 4.796 4.350 0.000 0.000 0.300 347 T C 1.734 176.541 174.700 0.180 0.000 0.989 347 T CA 0.390 62.536 62.100 0.077 0.000 1.139 347 T CB 1.038 69.930 68.868 0.039 0.000 0.920 347 T HN 0.260 nan 8.240 nan 0.000 0.537 348 L N 2.414 123.716 121.223 0.132 0.000 2.575 348 L HA 0.469 4.809 4.340 0.000 0.000 0.228 348 L C 1.280 178.269 176.870 0.199 0.000 1.075 348 L CA -0.091 54.845 54.840 0.160 0.000 0.867 348 L CB 0.273 42.381 42.059 0.082 0.000 1.097 348 L HN 0.816 nan 8.230 nan 0.000 0.485 349 G N -0.274 108.591 108.800 0.108 0.000 2.320 349 G HA2 0.480 4.440 3.960 0.000 0.000 0.296 349 G HA3 0.480 4.440 3.960 0.000 0.000 0.296 349 G C -2.502 172.386 174.900 -0.020 0.000 1.306 349 G CA -0.420 44.710 45.100 0.049 0.000 0.836 349 G HN -0.178 nan 8.290 nan 0.000 0.517 350 L N -0.813 120.377 121.223 -0.056 0.000 2.653 350 L HA 0.938 5.278 4.340 0.000 0.000 0.257 350 L C -0.796 176.001 176.870 -0.121 0.000 0.969 350 L CA 0.427 55.219 54.840 -0.080 0.000 0.869 350 L CB 1.881 43.811 42.059 -0.215 0.000 1.439 350 L HN 2.271 nan 8.230 nan 0.000 0.414 351 A N 1.599 124.341 122.820 -0.129 0.000 2.605 351 A HA 0.680 5.000 4.320 0.000 0.000 0.294 351 A C -2.174 175.278 177.584 -0.220 0.000 1.062 351 A CA -0.503 51.442 52.037 -0.152 0.000 0.682 351 A CB 0.758 19.837 19.000 0.131 0.000 1.278 351 A HN 0.521 nan 8.150 nan 0.000 0.410 352 Y N 0.509 120.823 120.300 0.025 0.000 2.319 352 Y HA 0.400 4.950 4.550 0.000 0.000 0.328 352 Y C 0.783 176.692 175.900 0.016 0.000 1.133 352 Y CA -0.213 57.880 58.100 -0.012 0.000 1.265 352 Y CB 0.962 39.420 38.460 -0.003 0.000 1.218 352 Y HN 0.384 nan 8.280 nan 0.000 0.508 353 V N 4.143 124.128 119.914 0.120 0.000 2.508 353 V HA 0.304 4.424 4.120 0.000 0.000 0.281 353 V C 0.879 177.021 176.094 0.080 0.000 1.041 353 V CA -0.345 62.005 62.300 0.084 0.000 1.016 353 V CB 0.480 32.303 31.823 0.000 0.000 0.984 353 V HN 0.981 nan 8.190 nan 0.000 0.478 354 G N 3.240 112.086 108.800 0.078 0.000 2.580 354 G HA2 0.529 4.489 3.960 0.000 0.000 0.278 354 G HA3 0.529 4.489 3.960 0.000 0.000 0.278 354 G C -0.327 174.557 174.900 -0.026 0.000 1.212 354 G CA -0.173 44.938 45.100 0.019 0.000 0.939 354 G HN 0.811 nan 8.290 nan 0.000 0.513 355 S N -1.037 114.623 115.700 -0.068 0.000 2.552 355 S HA 0.582 5.052 4.470 0.000 0.000 0.272 355 S C -2.054 172.473 174.600 -0.123 0.000 1.150 355 S CA -0.835 57.312 58.200 -0.089 0.000 0.849 355 S CB 2.252 65.404 63.200 -0.080 0.000 1.113 355 S HN 0.301 nan 8.310 nan 0.000 0.458 356 P HA 0.014 nan 4.420 nan 0.000 0.220 356 P C -0.266 176.954 177.300 -0.133 0.000 1.152 356 P CA 0.345 63.351 63.100 -0.157 0.000 0.812 356 P CB -0.108 31.490 31.700 -0.170 0.000 0.792 357 R N 0.569 121.000 120.500 -0.116 0.000 2.486 357 R HA 0.057 4.397 4.340 0.000 0.000 0.304 357 R C 1.632 177.862 176.300 -0.116 0.000 0.913 357 R CA 0.230 56.265 56.100 -0.108 0.000 1.124 357 R CB -0.161 30.077 30.300 -0.102 0.000 0.891 357 R HN 0.101 nan 8.270 nan 0.000 0.410 358 A N 3.694 126.452 122.820 -0.104 0.000 1.958 358 A HA -0.241 4.079 4.320 0.000 0.000 0.221 358 A C 1.176 178.691 177.584 -0.116 0.000 1.178 358 A CA 1.749 53.727 52.037 -0.098 0.000 0.642 358 A CB -0.204 18.749 19.000 -0.079 0.000 0.816 358 A HN 0.713 nan 8.150 nan 0.000 0.453 359 N N -0.345 118.275 118.700 -0.133 0.000 3.012 359 N HA 0.306 5.046 4.740 0.000 0.000 0.270 359 N C -0.675 174.677 175.510 -0.263 0.000 1.469 359 N CA 0.432 53.367 53.050 -0.192 0.000 0.928 359 N CB 0.503 38.902 38.487 -0.146 0.000 1.219 359 N HN 0.407 nan 8.380 nan 0.000 0.492 360 S N 0.268 115.797 115.700 -0.286 0.000 2.648 360 S HA 0.549 5.019 4.470 0.000 0.000 0.305 360 S C -0.759 173.593 174.600 -0.412 0.000 1.094 360 S CA -0.720 57.309 58.200 -0.285 0.000 0.983 360 S CB 1.688 64.792 63.200 -0.159 0.000 1.101 360 S HN 0.307 nan 8.310 nan 0.000 0.514 361 H N -0.224 118.756 119.070 -0.149 0.000 2.529 361 H HA 0.717 5.273 4.556 0.000 0.000 0.348 361 H C 0.550 175.764 175.328 -0.190 0.000 1.079 361 H CA 0.541 56.468 56.048 -0.202 0.000 1.198 361 H CB 1.131 30.672 29.762 -0.367 0.000 1.521 361 H HN 1.365 nan 8.280 nan 0.000 0.514 362 G N 0.792 109.586 108.800 -0.009 0.000 2.770 362 G HA2 0.412 4.372 3.960 0.000 0.000 0.686 362 G HA3 0.412 4.372 3.960 0.000 0.000 0.686 362 G C 0.020 174.962 174.900 0.068 0.000 1.180 362 G CA -0.223 44.874 45.100 -0.005 0.000 0.767 362 G HN 1.212 nan 8.290 nan 0.000 0.646 363 G N -1.012 107.868 108.800 0.133 0.000 2.548 363 G HA2 0.397 4.357 3.960 0.000 0.000 0.208 363 G HA3 0.397 4.357 3.960 0.000 0.000 0.208 363 G C 0.663 175.604 174.900 0.068 0.000 1.308 363 G CA 0.693 45.860 45.100 0.111 0.000 0.924 363 G HN 2.567 nan 8.290 nan 0.000 0.540 364 V N -2.438 117.478 119.914 0.005 0.000 2.788 364 V HA 0.383 4.503 4.120 0.000 0.000 0.307 364 V C 1.286 177.383 176.094 0.005 0.000 1.069 364 V CA 0.055 62.343 62.300 -0.020 0.000 1.173 364 V CB -0.303 31.446 31.823 -0.123 0.000 0.925 364 V HN 2.509 nan 8.190 nan 0.000 0.492 365 C N 4.407 123.723 119.300 0.028 0.000 1.623 365 C HA -0.055 4.405 4.460 0.000 0.000 0.238 365 C C -1.706 173.296 174.990 0.021 0.000 0.556 365 C CA -0.546 58.484 59.018 0.019 0.000 2.809 365 C CB -1.974 25.767 27.740 0.003 0.000 2.108 365 C HN 1.139 nan 8.230 nan 0.000 0.553 366 P HA 0.264 nan 4.420 nan 0.000 0.263 366 P C -0.599 176.759 177.300 0.097 0.000 1.195 366 P CA 0.779 63.864 63.100 -0.025 0.000 0.762 366 P CB 0.643 32.138 31.700 -0.341 0.000 0.799 367 K N 2.610 123.190 120.400 0.299 0.000 2.541 367 K HA 0.548 4.868 4.320 0.000 0.000 0.250 367 K C -0.749 176.096 176.600 0.408 0.000 0.950 367 K CA -0.832 55.632 56.287 0.294 0.000 0.805 367 K CB 1.786 34.393 32.500 0.177 0.000 1.166 367 K HN 0.454 nan 8.250 nan 0.000 0.430 368 A N 3.989 127.028 122.820 0.365 0.000 2.488 368 A HA 0.153 4.473 4.320 0.000 0.000 0.249 368 A C -1.234 176.424 177.584 0.124 0.000 1.083 368 A CA 0.193 52.305 52.037 0.126 0.000 0.768 368 A CB -0.162 18.932 19.000 0.157 0.000 1.017 368 A HN 0.744 nan 8.150 nan 0.000 0.496 369 Y N 2.214 122.357 120.300 -0.262 0.000 2.406 369 Y HA 0.495 5.045 4.550 0.000 0.000 0.340 369 Y C -1.298 174.466 175.900 -0.227 0.000 0.975 369 Y CA -1.086 56.827 58.100 -0.312 0.000 1.056 369 Y CB 1.425 39.445 38.460 -0.734 0.000 1.210 369 Y HN 0.682 nan 8.280 nan 0.000 0.448 370 Y N 5.118 124.909 120.300 -0.849 0.000 2.367 370 Y HA 0.263 4.813 4.550 0.000 0.000 0.342 370 Y C 1.030 176.321 175.900 -1.015 0.000 0.979 370 Y CA 0.165 57.841 58.100 -0.706 0.000 1.161 370 Y CB 1.488 39.725 38.460 -0.372 0.000 1.155 370 Y HN 0.864 nan 8.280 nan 0.000 0.503 371 S N 5.636 120.633 115.700 -1.170 0.000 2.378 371 S HA -0.124 4.346 4.470 0.000 0.000 0.221 371 S C -1.294 173.046 174.600 -0.434 0.000 1.037 371 S CA 1.671 59.421 58.200 -0.750 0.000 1.069 371 S CB -0.942 61.986 63.200 -0.453 0.000 1.006 371 S HN 0.743 nan 8.310 nan 0.000 0.423 372 P HA 0.334 nan 4.420 nan 0.000 0.227 372 P C 0.464 177.644 177.300 -0.200 0.000 1.801 372 P CA 0.111 62.984 63.100 -0.379 0.000 0.971 372 P CB 0.189 31.822 31.700 -0.112 0.000 1.653 373 V N -0.197 119.617 119.914 -0.168 0.000 2.256 373 V HA 0.038 4.158 4.120 0.000 0.000 0.240 373 V C 1.748 177.768 176.094 -0.124 0.000 1.036 373 V CA 1.716 63.953 62.300 -0.105 0.000 1.008 373 V CB -1.420 30.363 31.823 -0.066 0.000 0.648 373 V HN 0.312 nan 8.190 nan 0.000 0.453 374 G N 0.167 108.901 108.800 -0.110 0.000 2.594 374 G HA2 0.234 4.194 3.960 0.000 0.000 0.243 374 G HA3 0.234 4.194 3.960 0.000 0.000 0.243 374 G C 0.146 174.964 174.900 -0.137 0.000 1.229 374 G CA -0.310 44.787 45.100 -0.005 0.000 0.843 374 G HN 0.268 nan 8.290 nan 0.000 0.578 375 K N 0.990 121.356 120.400 -0.057 0.000 3.109 375 K HA 0.163 4.483 4.320 0.000 0.000 0.214 375 K C 0.287 176.801 176.600 -0.142 0.000 1.196 375 K CA -0.017 56.175 56.287 -0.159 0.000 1.115 375 K CB 0.281 32.788 32.500 0.011 0.000 1.103 375 K HN 0.786 nan 8.250 nan 0.000 0.467 376 K N -1.394 118.808 120.400 -0.329 0.000 2.533 376 K HA 0.297 4.617 4.320 0.000 0.000 0.284 376 K C -1.082 175.343 176.600 -0.292 0.000 1.025 376 K CA -0.889 55.298 56.287 -0.166 0.000 0.900 376 K CB 0.734 33.157 32.500 -0.128 0.000 1.519 376 K HN -0.145 nan 8.250 nan 0.000 0.432 377 N N 0.785 119.387 118.700 -0.162 0.000 2.497 377 N HA 0.255 4.995 4.740 0.000 0.000 0.268 377 N C -0.459 174.756 175.510 -0.492 0.000 1.171 377 N CA -0.326 52.548 53.050 -0.293 0.000 0.948 377 N CB 0.436 38.795 38.487 -0.213 0.000 1.069 377 N HN 0.450 nan 8.380 nan 0.000 0.460 378 I N -1.473 118.745 120.570 -0.588 0.000 2.892 378 I HA 0.555 4.725 4.170 0.000 0.000 0.306 378 I C -1.333 174.302 176.117 -0.803 0.000 1.078 378 I CA -1.122 59.816 61.300 -0.602 0.000 1.032 378 I CB 1.517 39.342 38.000 -0.291 0.000 1.229 378 I HN 0.336 nan 8.210 nan 0.000 0.435 379 Y N 3.024 123.276 120.300 -0.080 0.000 2.364 379 Y HA 0.550 5.101 4.550 0.000 0.000 0.340 379 Y C 0.205 176.060 175.900 -0.076 0.000 0.975 379 Y CA -0.788 57.279 58.100 -0.055 0.000 1.089 379 Y CB 1.914 40.347 38.460 -0.045 0.000 1.192 379 Y HN 0.402 nan 8.280 nan 0.000 0.454 380 L N 2.828 124.060 121.223 0.016 0.000 2.791 380 L HA 0.142 4.482 4.340 0.000 0.000 0.239 380 L C 0.507 177.446 176.870 0.115 0.000 1.203 380 L CA -0.207 54.568 54.840 -0.108 0.000 1.002 380 L CB -0.340 41.432 42.059 -0.478 0.000 1.295 380 L HN 0.619 nan 8.230 nan 0.000 0.504 381 N N 0.232 119.018 118.700 0.144 0.000 3.243 381 N HA 0.015 4.755 4.740 0.000 0.000 0.310 381 N C -0.274 175.342 175.510 0.177 0.000 1.313 381 N CA -0.002 53.138 53.050 0.149 0.000 1.204 381 N CB -0.173 38.374 38.487 0.102 0.000 1.483 381 N HN 0.253 nan 8.380 nan 0.000 0.553 382 S N -2.096 113.756 115.700 0.254 0.000 2.651 382 S HA 0.969 5.439 4.470 0.000 0.000 0.279 382 S C -0.174 174.514 174.600 0.148 0.000 1.148 382 S CA -0.524 57.812 58.200 0.226 0.000 0.837 382 S CB 2.115 65.446 63.200 0.218 0.000 1.138 382 S HN 0.579 nan 8.310 nan 0.000 0.478 383 G N -0.460 108.324 108.800 -0.027 0.000 2.451 383 G HA2 0.587 4.547 3.960 0.000 0.000 0.292 383 G HA3 0.587 4.547 3.960 0.000 0.000 0.292 383 G C -2.091 172.313 174.900 -0.827 0.000 1.427 383 G CA -0.280 44.657 45.100 -0.272 0.000 0.792 383 G HN 1.573 nan 8.290 nan 0.000 0.498 384 L N -2.781 117.988 121.223 -0.756 0.000 2.469 384 L HA 0.991 5.332 4.340 0.000 0.000 0.256 384 L C -0.520 176.143 176.870 -0.345 0.000 1.006 384 L CA -0.863 53.487 54.840 -0.817 0.000 0.832 384 L CB 1.765 43.511 42.059 -0.522 0.000 1.421 384 L HN 0.523 nan 8.230 nan 0.000 0.410 385 T N 0.774 115.175 114.554 -0.255 0.000 2.881 385 T HA 0.631 4.981 4.350 0.000 0.000 0.290 385 T C -0.904 173.878 174.700 0.136 0.000 1.000 385 T CA -0.488 61.633 62.100 0.034 0.000 0.978 385 T CB 1.535 70.461 68.868 0.096 0.000 0.997 385 T HN 0.812 nan 8.240 nan 0.000 0.443 386 S N 1.354 117.175 115.700 0.200 0.000 2.454 386 S HA 0.458 4.928 4.470 0.000 0.000 0.306 386 S C 1.032 175.746 174.600 0.190 0.000 1.100 386 S CA -0.636 57.662 58.200 0.164 0.000 1.087 386 S CB 0.710 63.898 63.200 -0.020 0.000 1.019 386 S HN 0.821 nan 8.310 nan 0.000 0.480 387 T N 1.372 116.097 114.554 0.286 0.000 3.244 387 T HA 0.330 4.680 4.350 0.000 0.000 0.254 387 T C 0.185 174.978 174.700 0.154 0.000 1.024 387 T CA -0.251 62.027 62.100 0.296 0.000 0.920 387 T CB -0.340 68.767 68.868 0.398 0.000 1.042 387 T HN 0.482 nan 8.240 nan 0.000 0.572 388 K N 1.277 121.561 120.400 -0.194 0.000 2.345 388 K HA 0.443 4.763 4.320 0.000 0.000 0.255 388 K C -1.500 174.928 176.600 -0.288 0.000 0.934 388 K CA -0.722 55.281 56.287 -0.473 0.000 0.801 388 K CB 1.296 33.023 32.500 -1.288 0.000 1.137 388 K HN 0.255 nan 8.250 nan 0.000 0.424 389 N N 3.243 121.845 118.700 -0.163 0.000 2.324 389 N HA 0.155 4.895 4.740 0.000 0.000 0.285 389 N C -1.310 174.199 175.510 -0.001 0.000 1.076 389 N CA -0.468 52.517 53.050 -0.108 0.000 0.864 389 N CB 0.777 39.275 38.487 0.018 0.000 1.632 389 N HN 0.607 nan 8.380 nan 0.000 0.478 390 Y N 1.820 122.081 120.300 -0.064 0.000 2.973 390 Y HA -0.256 4.294 4.550 0.000 0.000 0.210 390 Y C 1.357 177.223 175.900 -0.058 0.000 1.191 390 Y CA 1.638 59.709 58.100 -0.048 0.000 0.991 390 Y CB -1.551 36.895 38.460 -0.022 0.000 1.231 390 Y HN 0.930 nan 8.280 nan 0.000 0.504 391 G N -0.482 108.310 108.800 -0.014 0.000 2.147 391 G HA2 -0.292 3.668 3.960 0.000 0.000 0.244 391 G HA3 -0.292 3.668 3.960 0.000 0.000 0.244 391 G C 0.000 174.893 174.900 -0.012 0.000 1.005 391 G CA 0.475 45.559 45.100 -0.026 0.000 0.713 391 G HN 0.585 nan 8.290 nan 0.000 0.515 392 K N -0.694 119.696 120.400 -0.017 0.000 2.536 392 K HA 0.653 4.973 4.320 0.000 0.000 0.269 392 K C -0.093 176.536 176.600 0.048 0.000 0.965 392 K CA -0.376 55.929 56.287 0.029 0.000 0.860 392 K CB 1.175 33.705 32.500 0.050 0.000 1.423 392 K HN 0.016 nan 8.250 nan 0.000 0.438 393 T N 3.133 117.763 114.554 0.126 0.000 2.814 393 T HA 0.280 4.630 4.350 0.000 0.000 0.297 393 T C 0.474 175.247 174.700 0.121 0.000 0.956 393 T CA -0.488 61.724 62.100 0.187 0.000 1.123 393 T CB -0.288 68.668 68.868 0.146 0.000 0.902 393 T HN 0.478 nan 8.240 nan 0.000 0.528 394 I N 1.487 122.135 120.570 0.130 0.000 2.882 394 I HA 0.346 4.516 4.170 0.000 0.000 0.286 394 I C 0.245 176.438 176.117 0.126 0.000 1.139 394 I CA -0.872 60.498 61.300 0.117 0.000 1.379 394 I CB 0.303 38.378 38.000 0.125 0.000 1.410 394 I HN 0.446 nan 8.210 nan 0.000 0.594 395 L N 3.455 124.740 121.223 0.104 0.000 2.482 395 L HA 0.040 4.380 4.340 0.000 0.000 0.273 395 L C 1.998 178.946 176.870 0.130 0.000 1.228 395 L CA 0.137 55.036 54.840 0.098 0.000 0.827 395 L CB 0.630 42.729 42.059 0.067 0.000 1.099 395 L HN 0.889 nan 8.230 nan 0.000 0.494 396 T N -1.734 112.896 114.554 0.128 0.000 2.867 396 T HA -0.182 4.168 4.350 0.000 0.000 0.268 396 T C 1.565 176.313 174.700 0.081 0.000 1.057 396 T CA 1.218 63.397 62.100 0.132 0.000 1.136 396 T CB -0.217 68.696 68.868 0.075 0.000 0.874 396 T HN 0.746 nan 8.240 nan 0.000 0.466 397 K N 1.314 121.749 120.400 0.059 0.000 2.283 397 K HA -0.061 4.259 4.320 0.000 0.000 0.202 397 K C 2.034 178.672 176.600 0.063 0.000 1.048 397 K CA 1.431 57.745 56.287 0.045 0.000 0.948 397 K CB -0.152 32.364 32.500 0.027 0.000 0.742 397 K HN 0.455 nan 8.250 nan 0.000 0.458 398 E N 0.604 120.854 120.200 0.084 0.000 2.122 398 E HA -0.038 4.312 4.350 0.000 0.000 0.190 398 E C 2.111 178.787 176.600 0.127 0.000 0.977 398 E CA 0.724 57.181 56.400 0.095 0.000 0.820 398 E CB -0.032 29.726 29.700 0.096 0.000 0.770 398 E HN 0.484 nan 8.360 nan 0.000 0.462 399 A N 1.842 124.763 122.820 0.168 0.000 1.883 399 A HA -0.264 4.056 4.320 0.000 0.000 0.217 399 A C 1.642 179.340 177.584 0.191 0.000 1.186 399 A CA 2.017 54.192 52.037 0.230 0.000 0.624 399 A CB -0.616 18.584 19.000 0.333 0.000 0.822 399 A HN 0.109 nan 8.150 nan 0.000 0.444 400 D N 0.017 120.496 120.400 0.132 0.000 2.133 400 D HA -0.184 4.456 4.640 0.000 0.000 0.192 400 D C 1.822 178.189 176.300 0.113 0.000 1.001 400 D CA 1.474 55.535 54.000 0.102 0.000 0.844 400 D CB -0.366 40.468 40.800 0.057 0.000 0.944 400 D HN 0.492 nan 8.370 nan 0.000 0.447 401 L N -0.187 121.095 121.223 0.098 0.000 2.109 401 L HA -0.085 4.255 4.340 0.000 0.000 0.207 401 L C 2.467 179.408 176.870 0.119 0.000 1.086 401 L CA 0.316 55.208 54.840 0.087 0.000 0.760 401 L CB -0.239 41.859 42.059 0.065 0.000 0.910 401 L HN -0.045 nan 8.230 nan 0.000 0.437 402 V N -0.420 119.568 119.914 0.122 0.000 2.295 402 V HA -0.292 3.829 4.120 0.000 0.000 0.246 402 V C 2.531 178.734 176.094 0.181 0.000 1.049 402 V CA 2.445 64.816 62.300 0.118 0.000 1.024 402 V CB -0.783 31.121 31.823 0.135 0.000 0.648 402 V HN 0.468 nan 8.190 nan 0.000 0.447 403 T N -0.750 113.920 114.554 0.193 0.000 2.857 403 T HA -0.156 4.194 4.350 0.000 0.000 0.266 403 T C 1.964 176.773 174.700 0.181 0.000 1.048 403 T CA 1.797 63.991 62.100 0.156 0.000 1.139 403 T CB -0.372 68.591 68.868 0.159 0.000 0.874 403 T HN 0.546 nan 8.240 nan 0.000 0.455 404 T N 0.845 115.527 114.554 0.213 0.000 2.653 404 T HA -0.225 4.125 4.350 0.000 0.000 0.268 404 T C 1.723 176.621 174.700 0.329 0.000 1.035 404 T CA 2.034 64.311 62.100 0.294 0.000 1.154 404 T CB -0.455 68.492 68.868 0.130 0.000 0.862 404 T HN 0.703 nan 8.240 nan 0.000 0.441 405 H N 0.569 119.713 119.070 0.124 0.000 2.372 405 H HA 0.013 4.569 4.556 0.000 0.000 0.301 405 H C 2.310 177.690 175.328 0.086 0.000 1.065 405 H CA 1.063 57.157 56.048 0.077 0.000 1.364 405 H CB 0.162 29.962 29.762 0.064 0.000 1.406 405 H HN 0.103 nan 8.280 nan 0.000 0.521 406 E N 0.629 121.096 120.200 0.445 0.000 2.077 406 E HA -0.123 4.227 4.350 0.000 0.000 0.193 406 E C 2.208 179.027 176.600 0.365 0.000 0.989 406 E CA 0.477 57.130 56.400 0.421 0.000 0.800 406 E CB -0.227 29.713 29.700 0.401 0.000 0.746 406 E HN 0.402 nan 8.360 nan 0.000 0.452 407 L N 0.397 121.813 121.223 0.321 0.000 2.201 407 L HA 0.000 4.340 4.340 0.000 0.000 0.212 407 L C 2.242 179.380 176.870 0.446 0.000 1.105 407 L CA 1.518 56.556 54.840 0.329 0.000 0.775 407 L CB -1.267 40.875 42.059 0.138 0.000 0.913 407 L HN 0.148 nan 8.230 nan 0.000 0.440 408 G N -1.700 107.357 108.800 0.429 0.000 2.418 408 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 408 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 408 G C 1.529 176.557 174.900 0.213 0.000 1.158 408 G CA 0.570 45.894 45.100 0.373 0.000 0.771 408 G HN 0.397 nan 8.290 nan 0.000 0.545 409 H N 0.730 119.907 119.070 0.178 0.000 2.321 409 H HA -0.040 4.516 4.556 0.000 0.000 0.300 409 H C 2.615 178.036 175.328 0.155 0.000 1.087 409 H CA 1.377 57.482 56.048 0.095 0.000 1.319 409 H CB -0.572 29.217 29.762 0.046 0.000 1.379 409 H HN 0.451 nan 8.280 nan 0.000 0.501 410 N N -0.096 118.819 118.700 0.359 0.000 2.104 410 N HA -0.164 4.576 4.740 0.000 0.000 0.190 410 N C 1.244 176.903 175.510 0.250 0.000 1.024 410 N CA 0.811 54.039 53.050 0.297 0.000 0.853 410 N CB -0.211 38.476 38.487 0.334 0.000 1.008 410 N HN 0.094 nan 8.380 nan 0.000 0.424 411 F N -0.184 119.838 119.950 0.119 0.000 2.771 411 F HA 0.115 4.642 4.527 0.000 0.000 0.299 411 F C 1.804 177.567 175.800 -0.061 0.000 1.177 411 F CA 0.714 58.737 58.000 0.038 0.000 1.450 411 F CB 0.118 39.145 39.000 0.046 0.000 1.114 411 F HN 0.148 nan 8.300 nan 0.000 0.587 412 G N -0.716 108.159 108.800 0.125 0.000 2.192 412 G HA2 -0.056 3.905 3.960 0.000 0.000 0.193 412 G HA3 -0.056 3.905 3.960 0.000 0.000 0.193 412 G C 0.289 175.218 174.900 0.049 0.000 0.999 412 G CA -0.295 44.828 45.100 0.037 0.000 0.659 412 G HN 0.555 nan 8.290 nan 0.000 0.503 413 A N 0.467 123.337 122.820 0.083 0.000 2.354 413 A HA 0.673 4.993 4.320 0.000 0.000 0.269 413 A C 0.506 178.165 177.584 0.125 0.000 1.109 413 A CA -0.046 52.032 52.037 0.068 0.000 0.800 413 A CB 0.538 19.572 19.000 0.057 0.000 1.045 413 A HN 0.274 nan 8.150 nan 0.000 0.489 414 E N 0.545 120.793 120.200 0.079 0.000 2.292 414 E HA 0.233 4.583 4.350 0.000 0.000 0.258 414 E C -0.514 176.120 176.600 0.057 0.000 1.115 414 E CA -0.409 56.031 56.400 0.067 0.000 0.929 414 E CB 0.393 30.118 29.700 0.042 0.000 1.161 414 E HN 0.778 nan 8.360 nan 0.000 0.453 415 H N 0.427 119.608 119.070 0.185 0.000 2.871 415 H HA 0.008 4.564 4.556 0.000 0.000 0.355 415 H C -0.188 175.182 175.328 0.069 0.000 1.092 415 H CA -0.050 56.056 56.048 0.097 0.000 1.420 415 H CB 0.478 30.290 29.762 0.084 0.000 1.400 415 H HN 0.141 nan 8.280 nan 0.000 0.604 416 D N 4.279 124.815 120.400 0.227 0.000 2.425 416 D HA 0.015 4.655 4.640 0.000 0.000 0.247 416 D C -2.011 174.374 176.300 0.141 0.000 1.147 416 D CA -0.930 53.184 54.000 0.189 0.000 0.879 416 D CB 0.698 41.664 40.800 0.277 0.000 1.179 416 D HN 0.387 nan 8.370 nan 0.000 0.456 417 P HA 0.021 nan 4.420 nan 0.000 0.271 417 P C 0.303 177.672 177.300 0.116 0.000 1.216 417 P CA -0.144 63.010 63.100 0.091 0.000 0.771 417 P CB 1.016 32.761 31.700 0.076 0.000 0.864 418 D N 2.755 123.210 120.400 0.090 0.000 2.219 418 D HA -0.093 4.547 4.640 0.000 0.000 0.205 418 D C 2.136 178.508 176.300 0.121 0.000 0.970 418 D CA 1.807 55.892 54.000 0.142 0.000 0.851 418 D CB -0.415 40.442 40.800 0.095 0.000 0.943 418 D HN 0.492 nan 8.370 nan 0.000 0.488 419 G N 0.439 109.290 108.800 0.084 0.000 2.464 419 G HA2 -0.139 3.821 3.960 0.000 0.000 0.214 419 G HA3 -0.139 3.821 3.960 0.000 0.000 0.214 419 G C 0.658 175.601 174.900 0.072 0.000 1.218 419 G CA -0.180 44.960 45.100 0.067 0.000 0.794 419 G HN 0.269 nan 8.290 nan 0.000 0.542 420 L N 2.419 123.687 121.223 0.075 0.000 2.825 420 L HA 0.024 4.364 4.340 0.000 0.000 0.278 420 L C 2.103 179.025 176.870 0.087 0.000 1.125 420 L CA 0.563 55.447 54.840 0.073 0.000 1.023 420 L CB -0.288 41.816 42.059 0.075 0.000 1.377 420 L HN 0.297 nan 8.230 nan 0.000 0.471 421 A N 4.204 127.065 122.820 0.069 0.000 1.940 421 A HA -0.180 4.140 4.320 0.000 0.000 0.219 421 A C 1.896 179.531 177.584 0.084 0.000 1.176 421 A CA 1.411 53.487 52.037 0.066 0.000 0.631 421 A CB -0.085 18.942 19.000 0.044 0.000 0.814 421 A HN 0.728 nan 8.150 nan 0.000 0.446 422 E N -1.153 119.097 120.200 0.083 0.000 2.204 422 E HA -0.099 4.251 4.350 0.000 0.000 0.195 422 E C 1.393 178.088 176.600 0.159 0.000 0.990 422 E CA 1.288 57.747 56.400 0.099 0.000 0.821 422 E CB -0.328 29.411 29.700 0.064 0.000 0.750 422 E HN 0.641 nan 8.360 nan 0.000 0.477 423 C N -0.717 118.677 119.300 0.156 0.000 3.104 423 C HA 0.648 5.108 4.460 0.000 0.000 0.284 423 C C 0.892 176.075 174.990 0.322 0.000 1.326 423 C CA -0.222 58.911 59.018 0.193 0.000 1.725 423 C CB -0.454 27.339 27.740 0.088 0.000 2.156 423 C HN 0.265 nan 8.230 nan 0.000 0.638 424 A N 1.249 124.217 122.820 0.248 0.000 3.409 424 A HA 0.563 4.883 4.320 0.000 0.000 0.282 424 A C -2.956 174.654 177.584 0.044 0.000 1.064 424 A CA -0.580 51.569 52.037 0.185 0.000 0.889 424 A CB 0.048 19.208 19.000 0.266 0.000 1.251 424 A HN 0.202 nan 8.150 nan 0.000 0.538 425 P HA 0.165 nan 4.420 nan 0.000 0.272 425 P C 0.070 177.298 177.300 -0.120 0.000 1.240 425 P CA -0.272 62.800 63.100 -0.046 0.000 0.791 425 P CB 0.620 32.280 31.700 -0.066 0.000 0.978 426 N N 0.826 119.470 118.700 -0.093 0.000 2.317 426 N HA 0.005 4.745 4.740 0.000 0.000 0.245 426 N C 1.285 176.706 175.510 -0.149 0.000 1.294 426 N CA -0.087 52.895 53.050 -0.114 0.000 0.924 426 N CB 0.012 38.459 38.487 -0.067 0.000 1.186 426 N HN 0.347 nan 8.380 nan 0.000 0.495 427 E N 0.351 120.459 120.200 -0.153 0.000 2.085 427 E HA -0.170 4.180 4.350 0.000 0.000 0.194 427 E C 0.583 177.149 176.600 -0.057 0.000 0.994 427 E CA 1.382 57.696 56.400 -0.144 0.000 0.801 427 E CB -0.258 29.386 29.700 -0.093 0.000 0.743 427 E HN 0.609 nan 8.360 nan 0.000 0.453 428 D N -0.421 119.953 120.400 -0.043 0.000 2.363 428 D HA -0.091 4.549 4.640 0.000 0.000 0.226 428 D C 0.997 177.279 176.300 -0.031 0.000 1.020 428 D CA 0.315 54.300 54.000 -0.024 0.000 0.892 428 D CB -0.058 40.731 40.800 -0.018 0.000 0.900 428 D HN 0.091 nan 8.370 nan 0.000 0.531 429 Q N -0.340 119.429 119.800 -0.051 0.000 2.352 429 Q HA 0.273 4.613 4.340 0.000 0.000 0.212 429 Q C 1.338 177.292 176.000 -0.077 0.000 0.888 429 Q CA 0.789 56.562 55.803 -0.051 0.000 0.934 429 Q CB 1.220 29.928 28.738 -0.049 0.000 1.093 429 Q HN 0.490 nan 8.270 nan 0.000 0.523 430 G N -0.321 108.424 108.800 -0.091 0.000 2.227 430 G HA2 0.010 3.970 3.960 0.000 0.000 0.168 430 G HA3 0.010 3.970 3.960 0.000 0.000 0.168 430 G C 0.540 175.338 174.900 -0.171 0.000 1.006 430 G CA -0.016 45.022 45.100 -0.103 0.000 0.684 430 G HN 0.682 nan 8.290 nan 0.000 0.489 431 G N -0.016 108.640 108.800 -0.240 0.000 2.741 431 G HA2 0.087 4.047 3.960 0.000 0.000 0.222 431 G HA3 0.087 4.047 3.960 0.000 0.000 0.222 431 G C -0.013 174.638 174.900 -0.416 0.000 1.364 431 G CA 0.086 44.956 45.100 -0.384 0.000 0.866 431 G HN 0.843 nan 8.290 nan 0.000 0.555 432 K N -0.518 119.624 120.400 -0.431 0.000 2.168 432 K HA 0.458 4.778 4.320 0.000 0.000 0.258 432 K C 0.037 176.470 176.600 -0.278 0.000 1.010 432 K CA -0.060 56.008 56.287 -0.364 0.000 0.929 432 K CB 0.370 32.548 32.500 -0.536 0.000 0.998 432 K HN 0.448 nan 8.250 nan 0.000 0.479 433 Y N -0.756 119.541 120.300 -0.006 0.000 2.408 433 Y HA 0.049 4.599 4.550 0.000 0.000 0.324 433 Y C 1.699 177.628 175.900 0.048 0.000 1.302 433 Y CA -0.328 57.781 58.100 0.015 0.000 1.384 433 Y CB 0.552 39.038 38.460 0.043 0.000 1.367 433 Y HN 0.295 nan 8.280 nan 0.000 0.525 434 V N 1.224 121.227 119.914 0.149 0.000 2.759 434 V HA -0.178 3.942 4.120 0.000 0.000 0.256 434 V C 1.241 177.461 176.094 0.210 0.000 1.080 434 V CA 1.545 63.883 62.300 0.064 0.000 1.101 434 V CB -0.355 31.344 31.823 -0.207 0.000 0.698 434 V HN 0.677 nan 8.190 nan 0.000 0.477 435 M N -0.627 119.081 119.600 0.180 0.000 2.530 435 M HA 0.201 4.682 4.480 0.000 0.000 0.231 435 M C 0.215 176.718 176.300 0.338 0.000 1.180 435 M CA -0.767 54.620 55.300 0.146 0.000 0.985 435 M CB -1.311 31.326 32.600 0.062 0.000 1.623 435 M HN 0.363 nan 8.290 nan 0.000 0.475 436 Y N 3.608 124.049 120.300 0.235 0.000 2.610 436 Y HA 0.079 4.629 4.550 0.000 0.000 0.332 436 Y C -1.196 174.783 175.900 0.131 0.000 1.201 436 Y CA -1.137 57.063 58.100 0.167 0.000 1.465 436 Y CB 0.608 39.130 38.460 0.104 0.000 1.283 436 Y HN 0.114 nan 8.280 nan 0.000 0.563 437 P HA -0.128 nan 4.420 nan 0.000 0.218 437 P C -0.156 176.964 177.300 -0.300 0.000 1.149 437 P CA 1.511 64.204 63.100 -0.678 0.000 0.817 437 P CB 0.377 31.638 31.700 -0.732 0.000 0.785 438 I N 0.193 120.673 120.570 -0.150 0.000 2.353 438 I HA 0.301 4.471 4.170 0.000 0.000 0.293 438 I C 0.661 176.900 176.117 0.204 0.000 0.992 438 I CA -1.364 59.989 61.300 0.089 0.000 1.268 438 I CB 1.368 39.482 38.000 0.190 0.000 1.387 438 I HN -0.133 nan 8.210 nan 0.000 0.478 439 A N 6.449 129.334 122.820 0.108 0.000 2.567 439 A HA 0.276 4.596 4.320 0.000 0.000 0.240 439 A C 0.254 177.906 177.584 0.114 0.000 1.053 439 A CA -0.283 51.810 52.037 0.093 0.000 0.755 439 A CB -0.119 18.923 19.000 0.069 0.000 0.978 439 A HN 0.642 nan 8.150 nan 0.000 0.507 440 V N 1.633 121.611 119.914 0.107 0.000 2.953 440 V HA 0.420 4.540 4.120 0.000 0.000 0.304 440 V C 1.139 177.281 176.094 0.080 0.000 1.073 440 V CA 0.276 62.622 62.300 0.077 0.000 1.064 440 V CB 0.942 32.802 31.823 0.062 0.000 1.047 440 V HN 1.194 nan 8.190 nan 0.000 0.478 441 S N 0.777 116.537 115.700 0.100 0.000 2.436 441 S HA 0.289 4.759 4.470 0.000 0.000 0.228 441 S C 1.618 176.248 174.600 0.050 0.000 1.014 441 S CA 0.743 58.990 58.200 0.077 0.000 0.950 441 S CB 0.068 63.320 63.200 0.086 0.000 0.784 441 S HN 2.438 nan 8.310 nan 0.000 0.504 442 G N 2.162 111.002 108.800 0.066 0.000 2.218 442 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 442 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 442 G C 0.552 175.440 174.900 -0.020 0.000 0.994 442 G CA 0.382 45.497 45.100 0.027 0.000 0.637 442 G HN 0.646 nan 8.290 nan 0.000 0.505 443 D N 0.191 120.533 120.400 -0.096 0.000 2.367 443 D HA 0.055 4.695 4.640 0.000 0.000 0.207 443 D C 0.340 176.490 176.300 -0.251 0.000 1.034 443 D CA 0.047 53.933 54.000 -0.190 0.000 0.861 443 D CB -0.318 40.331 40.800 -0.251 0.000 0.943 443 D HN 0.534 nan 8.370 nan 0.000 0.515 444 H N 1.599 120.628 119.070 -0.068 0.000 2.582 444 H HA 0.140 4.696 4.556 0.000 0.000 0.345 444 H C 0.986 176.252 175.328 -0.103 0.000 1.104 444 H CA -0.107 55.887 56.048 -0.090 0.000 1.390 444 H CB 1.653 31.344 29.762 -0.118 0.000 1.461 444 H HN 0.109 nan 8.280 nan 0.000 0.551 445 E N 1.527 121.732 120.200 0.008 0.000 2.147 445 E HA -0.222 4.128 4.350 0.000 0.000 0.199 445 E C 0.874 177.430 176.600 -0.073 0.000 1.005 445 E CA 1.253 57.630 56.400 -0.038 0.000 0.810 445 E CB 0.163 29.838 29.700 -0.042 0.000 0.736 445 E HN 0.496 nan 8.360 nan 0.000 0.460 446 N N 0.268 118.874 118.700 -0.156 0.000 2.422 446 N HA -0.008 4.732 4.740 0.000 0.000 0.181 446 N C 1.100 176.499 175.510 -0.185 0.000 1.080 446 N CA 0.250 53.113 53.050 -0.312 0.000 0.893 446 N CB -0.176 37.808 38.487 -0.838 0.000 0.973 446 N HN 0.254 nan 8.380 nan 0.000 0.456 447 N N 1.172 119.815 118.700 -0.094 0.000 2.061 447 N HA -0.163 4.577 4.740 0.000 0.000 0.193 447 N C 1.230 176.727 175.510 -0.023 0.000 1.030 447 N CA 0.995 54.024 53.050 -0.035 0.000 0.856 447 N CB 0.013 38.512 38.487 0.019 0.000 1.023 447 N HN 0.377 nan 8.380 nan 0.000 0.424 448 K N 0.025 120.406 120.400 -0.032 0.000 2.437 448 K HA 0.123 4.443 4.320 0.000 0.000 0.198 448 K C -0.001 176.534 176.600 -0.109 0.000 1.024 448 K CA 0.160 56.412 56.287 -0.058 0.000 1.148 448 K CB 0.345 32.826 32.500 -0.032 0.000 0.860 448 K HN 0.073 nan 8.250 nan 0.000 0.515 449 M N 0.807 120.378 119.600 -0.047 0.000 2.705 449 M HA 0.386 4.866 4.480 0.000 0.000 0.311 449 M C -0.596 175.697 176.300 -0.011 0.000 1.214 449 M CA -1.007 54.292 55.300 -0.002 0.000 0.920 449 M CB 0.828 33.525 32.600 0.162 0.000 1.687 449 M HN -0.130 nan 8.290 nan 0.000 0.481 450 F N 0.463 120.426 119.950 0.021 0.000 2.394 450 F HA 0.304 4.831 4.527 0.000 0.000 0.340 450 F C 1.222 176.803 175.800 -0.364 0.000 1.105 450 F CA -0.224 57.730 58.000 -0.078 0.000 1.124 450 F CB 1.001 39.950 39.000 -0.084 0.000 1.145 450 F HN 0.586 nan 8.300 nan 0.000 0.505 451 S N 2.257 117.678 115.700 -0.465 0.000 2.608 451 S HA 0.071 4.541 4.470 0.000 0.000 0.261 451 S C 0.954 175.348 174.600 -0.342 0.000 1.314 451 S CA -0.741 56.865 58.200 -0.989 0.000 0.992 451 S CB 0.899 63.696 63.200 -0.671 0.000 0.935 451 S HN 0.642 nan 8.310 nan 0.000 0.564 452 Q N 0.111 119.741 119.800 -0.283 0.000 2.124 452 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 452 Q C 2.469 178.441 176.000 -0.047 0.000 0.977 452 Q CA 1.304 57.040 55.803 -0.112 0.000 0.850 452 Q CB -1.252 27.440 28.738 -0.078 0.000 0.901 452 Q HN 0.841 nan 8.270 nan 0.000 0.429 453 C N 0.399 119.673 119.300 -0.043 0.000 2.413 453 C HA -0.137 4.323 4.460 0.000 0.000 0.277 453 C C 2.987 177.996 174.990 0.032 0.000 1.228 453 C CA 1.234 60.257 59.018 0.008 0.000 1.731 453 C CB -1.050 26.707 27.740 0.029 0.000 2.042 453 C HN 0.501 nan 8.230 nan 0.000 0.468 454 S N 0.270 116.001 115.700 0.051 0.000 2.370 454 S HA -0.189 4.281 4.470 0.000 0.000 0.226 454 S C 1.847 176.497 174.600 0.083 0.000 1.033 454 S CA 1.345 59.605 58.200 0.099 0.000 1.011 454 S CB -0.284 63.073 63.200 0.262 0.000 0.852 454 S HN 0.636 nan 8.310 nan 0.000 0.457 455 K N 0.936 121.401 120.400 0.107 0.000 2.097 455 K HA -0.048 4.272 4.320 0.000 0.000 0.205 455 K C 2.437 179.140 176.600 0.172 0.000 1.050 455 K CA 0.925 57.343 56.287 0.219 0.000 0.938 455 K CB -0.175 32.402 32.500 0.127 0.000 0.718 455 K HN 0.441 nan 8.250 nan 0.000 0.442 456 Q N 0.246 120.096 119.800 0.083 0.000 2.050 456 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 456 Q C 2.257 178.295 176.000 0.062 0.000 0.980 456 Q CA 1.565 57.411 55.803 0.073 0.000 0.840 456 Q CB 0.006 28.764 28.738 0.033 0.000 0.898 456 Q HN 0.204 nan 8.270 nan 0.000 0.424 457 S N 0.892 116.610 115.700 0.030 0.000 2.356 457 S HA -0.118 4.352 4.470 0.000 0.000 0.223 457 S C 1.980 176.551 174.600 -0.048 0.000 1.032 457 S CA 0.987 59.184 58.200 -0.005 0.000 1.005 457 S CB -0.217 62.987 63.200 0.007 0.000 0.867 457 S HN 0.282 nan 8.310 nan 0.000 0.449 458 I N 0.113 120.645 120.570 -0.064 0.000 2.252 458 I HA -0.185 3.985 4.170 0.000 0.000 0.245 458 I C 2.312 178.278 176.117 -0.252 0.000 1.102 458 I CA 1.300 62.480 61.300 -0.200 0.000 1.385 458 I CB -0.367 37.371 38.000 -0.436 0.000 1.064 458 I HN 0.274 nan 8.210 nan 0.000 0.414 459 Y N 2.383 122.539 120.300 -0.240 0.000 2.165 459 Y HA -0.289 4.261 4.550 0.000 0.000 0.286 459 Y C 2.425 178.122 175.900 -0.340 0.000 1.155 459 Y CA 1.642 59.562 58.100 -0.300 0.000 1.164 459 Y CB -0.136 38.220 38.460 -0.174 0.000 0.978 459 Y HN -0.048 nan 8.280 nan 0.000 0.513 460 K N -0.356 119.884 120.400 -0.266 0.000 2.026 460 K HA -0.117 4.204 4.320 0.000 0.000 0.208 460 K C 2.128 178.510 176.600 -0.364 0.000 1.048 460 K CA 1.860 57.950 56.287 -0.329 0.000 0.929 460 K CB -1.255 31.152 32.500 -0.155 0.000 0.713 460 K HN 0.338 nan 8.250 nan 0.000 0.439 461 T N 2.212 116.592 114.554 -0.291 0.000 2.674 461 T HA -0.053 4.297 4.350 0.000 0.000 0.265 461 T C 2.098 176.563 174.700 -0.392 0.000 1.039 461 T CA 1.256 63.184 62.100 -0.285 0.000 1.150 461 T CB -0.225 68.514 68.868 -0.216 0.000 0.864 461 T HN 0.099 nan 8.240 nan 0.000 0.427 462 I N 0.891 121.181 120.570 -0.466 0.000 2.179 462 I HA -0.166 4.004 4.170 0.000 0.000 0.242 462 I C 2.814 178.610 176.117 -0.535 0.000 1.088 462 I CA 1.394 62.368 61.300 -0.542 0.000 1.357 462 I CB -0.496 37.229 38.000 -0.459 0.000 1.051 462 I HN 0.385 nan 8.210 nan 0.000 0.409 463 E N 0.456 120.202 120.200 -0.758 0.000 2.169 463 E HA -0.304 4.046 4.350 0.000 0.000 0.202 463 E C 2.162 178.507 176.600 -0.424 0.000 1.016 463 E CA 1.993 57.919 56.400 -0.790 0.000 0.817 463 E CB 0.050 29.016 29.700 -1.223 0.000 0.736 463 E HN 0.364 nan 8.360 nan 0.000 0.462 464 S N -0.592 114.866 115.700 -0.404 0.000 2.339 464 S HA -0.012 4.458 4.470 0.000 0.000 0.213 464 S C 1.725 176.162 174.600 -0.271 0.000 1.033 464 S CA 0.469 58.500 58.200 -0.283 0.000 0.950 464 S CB 0.039 63.087 63.200 -0.253 0.000 0.893 464 S HN 0.081 nan 8.310 nan 0.000 0.492 465 K N 1.941 122.145 120.400 -0.328 0.000 2.280 465 K HA 0.159 4.479 4.320 0.000 0.000 0.202 465 K C 2.006 178.346 176.600 -0.433 0.000 1.047 465 K CA 0.962 57.059 56.287 -0.316 0.000 0.942 465 K CB -0.932 31.385 32.500 -0.306 0.000 0.739 465 K HN 0.422 nan 8.250 nan 0.000 0.457 466 A N 1.283 123.712 122.820 -0.651 0.000 1.877 466 A HA -0.244 4.076 4.320 0.000 0.000 0.216 466 A C 2.268 179.730 177.584 -0.204 0.000 1.186 466 A CA 1.892 53.457 52.037 -0.786 0.000 0.620 466 A CB -0.473 18.214 19.000 -0.521 0.000 0.822 466 A HN 0.304 nan 8.150 nan 0.000 0.443 467 Q N 0.415 120.139 119.800 -0.126 0.000 2.135 467 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 467 Q C 1.807 177.787 176.000 -0.033 0.000 0.981 467 Q CA 2.516 58.294 55.803 -0.041 0.000 0.856 467 Q CB -0.451 28.261 28.738 -0.044 0.000 0.902 467 Q HN 0.764 nan 8.270 nan 0.000 0.425 468 E N -1.170 118.990 120.200 -0.067 0.000 2.017 468 E HA -0.160 4.190 4.350 0.000 0.000 0.193 468 E C 1.550 178.155 176.600 0.009 0.000 0.997 468 E CA 1.983 58.360 56.400 -0.038 0.000 0.804 468 E CB -0.193 29.470 29.700 -0.062 0.000 0.757 468 E HN 0.595 nan 8.360 nan 0.000 0.448 469 C N -0.899 118.436 119.300 0.058 0.000 4.015 469 C HA 0.475 4.935 4.460 0.000 0.000 0.323 469 C C 0.093 175.234 174.990 0.251 0.000 1.724 469 C CA -1.043 58.046 59.018 0.118 0.000 1.828 469 C CB -0.955 26.835 27.740 0.083 0.000 3.083 469 C HN 0.122 nan 8.230 nan 0.000 0.640 470 F N 3.281 123.221 119.950 -0.017 0.000 2.490 470 F HA 0.491 5.018 4.527 0.000 0.000 0.336 470 F C 0.903 176.700 175.800 -0.004 0.000 1.178 470 F CA 0.647 58.648 58.000 0.002 0.000 1.301 470 F CB 0.384 39.413 39.000 0.048 0.000 1.175 470 F HN 0.406 nan 8.300 nan 0.000 0.593 471 Q N 0.071 119.942 119.800 0.118 0.000 2.892 471 Q HA 0.397 4.737 4.340 0.000 0.000 0.307 471 Q C -1.074 174.932 176.000 0.011 0.000 1.039 471 Q CA -1.191 54.641 55.803 0.048 0.000 0.792 471 Q CB 1.608 30.351 28.738 0.010 0.000 1.504 471 Q HN 0.444 nan 8.270 nan 0.000 0.487 472 E N 0.686 120.884 120.200 -0.003 0.000 2.371 472 E HA 0.207 4.557 4.350 0.000 0.000 0.257 472 E C -0.802 175.780 176.600 -0.029 0.000 1.134 472 E CA -0.286 56.102 56.400 -0.020 0.000 0.919 472 E CB 0.528 30.220 29.700 -0.014 0.000 1.025 472 E HN 0.133 nan 8.360 nan 0.000 0.438 473 R N 1.097 121.577 120.500 -0.033 0.000 2.401 473 R HA 0.214 4.555 4.340 0.000 0.000 0.299 473 R C 0.039 176.326 176.300 -0.022 0.000 1.064 473 R CA -0.134 55.947 56.100 -0.031 0.000 1.000 473 R CB 0.395 30.678 30.300 -0.029 0.000 0.973 473 R HN 0.655 nan 8.270 nan 0.000 0.438 474 S N 0.000 115.688 115.700 -0.020 0.000 2.498 474 S HA 0.000 4.470 4.470 0.000 0.000 0.327 474 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 474 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 474 S HN 0.000 nan 8.310 nan 0.000 0.517